REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2qfi_1_A DATA FIRST_RESID 5 DATA SEQUENCE YGRLVSRAAI AATAMASLLL LIKIFAWWYT GSVSILAALV DSLVDIGASL DATA SEQUENCE TNLLVVRYSL QPADDNHSFG HGKAESLAAL AQSMFISGSA LFLFLTGIQH DATA SEQUENCE LISPTPMTDP GVGVIVTIVA LICTIILVSF QRWVVRRTQS QAVRADMLHY DATA SEQUENCE QSDVMMNGAI LLALGLSWYG WHRADALFAL GIGIYILYSA LRMGYEAVQS DATA SEQUENCE LLDRALPDEE RQEIIDIVTS WPGVSGAHDL RTRQSGPTRF IQIHLEMEDS DATA SEQUENCE LPLVQAHMVA DQVEQAILRR FPGSDVIIHQ DPCSVV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 175.705 175.900 -0.325 0.000 1.272 5 Y CA 0.000 58.009 58.100 -0.152 0.000 1.940 5 Y CB 0.000 38.395 38.460 -0.108 0.000 1.050 6 G N 0.590 108.744 108.800 -1.078 0.000 3.738 6 G HA2 0.162 4.123 3.960 0.001 0.000 0.241 6 G HA3 0.162 4.123 3.960 0.001 0.000 0.241 6 G C 0.959 175.499 174.900 -0.599 0.000 1.068 6 G CA 0.201 44.617 45.100 -1.140 0.000 0.899 6 G HN 0.187 nan 8.290 nan 0.000 0.519 7 R N 0.217 120.484 120.500 -0.387 0.000 2.168 7 R HA -0.163 4.177 4.340 0.001 0.000 0.242 7 R C 1.835 178.019 176.300 -0.192 0.000 1.123 7 R CA 2.228 58.205 56.100 -0.204 0.000 0.928 7 R CB -0.205 30.025 30.300 -0.116 0.000 0.873 7 R HN 0.335 nan 8.270 nan 0.000 0.434 8 L N -2.074 119.028 121.223 -0.201 0.000 2.777 8 L HA 0.181 4.521 4.340 0.001 0.000 0.172 8 L C 2.244 178.934 176.870 -0.301 0.000 1.179 8 L CA 1.036 55.755 54.840 -0.201 0.000 0.859 8 L CB -1.856 40.164 42.059 -0.064 0.000 1.269 8 L HN 0.207 nan 8.230 nan 0.000 0.511 9 V N -0.026 119.733 119.914 -0.258 0.000 2.439 9 V HA -0.164 3.957 4.120 0.001 0.000 0.253 9 V C 1.285 177.054 176.094 -0.542 0.000 1.074 9 V CA 1.741 63.890 62.300 -0.252 0.000 1.076 9 V CB 0.035 31.825 31.823 -0.056 0.000 0.664 9 V HN 0.441 nan 8.190 nan 0.000 0.461 10 S N -1.723 113.472 115.700 -0.842 0.000 2.600 10 S HA 0.485 4.956 4.470 0.001 0.000 0.300 10 S C 0.655 174.878 174.600 -0.629 0.000 1.087 10 S CA -0.723 56.835 58.200 -1.070 0.000 0.965 10 S CB 1.697 63.930 63.200 -1.611 0.000 1.089 10 S HN 0.435 nan 8.310 nan 0.000 0.496 11 R N 1.436 121.713 120.500 -0.372 0.000 2.459 11 R HA -0.173 4.167 4.340 0.001 0.000 0.235 11 R C 2.109 178.267 176.300 -0.236 0.000 1.178 11 R CA 1.161 57.131 56.100 -0.217 0.000 1.072 11 R CB -0.777 29.476 30.300 -0.080 0.000 0.829 11 R HN 0.669 nan 8.270 nan 0.000 0.492 12 A N 0.746 123.336 122.820 -0.382 0.000 1.870 12 A HA -0.282 4.039 4.320 0.001 0.000 0.219 12 A C 2.149 179.621 177.584 -0.187 0.000 1.224 12 A CA 2.422 54.269 52.037 -0.317 0.000 0.650 12 A CB -0.589 18.092 19.000 -0.530 0.000 0.836 12 A HN 0.463 nan 8.150 nan 0.000 0.454 13 A N -2.279 120.420 122.820 -0.201 0.000 1.933 13 A HA 0.375 4.696 4.320 0.001 0.000 0.198 13 A C 1.836 179.346 177.584 -0.124 0.000 1.617 13 A CA 0.746 52.709 52.037 -0.123 0.000 1.039 13 A CB -0.619 18.325 19.000 -0.094 0.000 1.066 13 A HN 0.887 nan 8.150 nan 0.000 0.484 14 I N 1.095 121.558 120.570 -0.178 0.000 2.121 14 I HA -0.339 3.831 4.170 0.001 0.000 0.243 14 I C 2.149 178.144 176.117 -0.204 0.000 1.047 14 I CA 2.569 63.737 61.300 -0.220 0.000 1.308 14 I CB -0.129 37.671 38.000 -0.333 0.000 1.015 14 I HN 0.256 nan 8.210 nan 0.000 0.410 15 A N -0.119 122.589 122.820 -0.188 0.000 2.206 15 A HA 0.331 4.652 4.320 0.001 0.000 0.211 15 A C 2.309 179.831 177.584 -0.104 0.000 1.158 15 A CA 1.092 53.041 52.037 -0.146 0.000 0.761 15 A CB -1.017 17.911 19.000 -0.121 0.000 0.801 15 A HN 0.664 nan 8.150 nan 0.000 0.473 16 A N -1.037 121.729 122.820 -0.091 0.000 1.930 16 A HA 0.024 4.344 4.320 0.001 0.000 0.215 16 A C 2.276 179.836 177.584 -0.040 0.000 1.176 16 A CA 2.107 54.112 52.037 -0.052 0.000 0.632 16 A CB -0.679 18.297 19.000 -0.040 0.000 0.819 16 A HN 0.483 nan 8.150 nan 0.000 0.445 17 T N -1.356 113.172 114.554 -0.044 0.000 2.904 17 T HA 0.291 4.641 4.350 0.001 0.000 0.243 17 T C 1.918 176.602 174.700 -0.028 0.000 1.024 17 T CA 1.639 63.741 62.100 0.004 0.000 1.158 17 T CB -0.748 68.177 68.868 0.095 0.000 0.867 17 T HN 0.557 nan 8.240 nan 0.000 0.429 18 A N 2.298 125.020 122.820 -0.164 0.000 2.766 18 A HA -0.121 4.200 4.320 0.001 0.000 0.199 18 A C 2.106 179.595 177.584 -0.160 0.000 1.073 18 A CA 2.048 53.898 52.037 -0.312 0.000 1.016 18 A CB -1.437 17.238 19.000 -0.543 0.000 0.765 18 A HN 0.652 nan 8.150 nan 0.000 0.562 19 M N 0.255 119.749 119.600 -0.177 0.000 2.886 19 M HA 0.163 4.644 4.480 0.001 0.000 0.199 19 M C 0.528 176.794 176.300 -0.057 0.000 1.044 19 M CA 0.891 56.118 55.300 -0.122 0.000 1.095 19 M CB -0.575 31.965 32.600 -0.099 0.000 1.746 19 M HN 0.514 nan 8.290 nan 0.000 0.491 20 A N -0.854 121.942 122.820 -0.040 0.000 2.585 20 A HA 0.479 4.799 4.320 0.001 0.000 0.281 20 A C 0.806 178.399 177.584 0.015 0.000 0.945 20 A CA 0.198 52.230 52.037 -0.008 0.000 1.031 20 A CB 0.071 19.064 19.000 -0.011 0.000 1.221 20 A HN 0.661 nan 8.150 nan 0.000 0.496 21 S N -1.843 113.870 115.700 0.021 0.000 4.644 21 S HA -0.117 4.354 4.470 0.001 0.000 0.044 21 S C 0.951 175.596 174.600 0.075 0.000 0.859 21 S CA 0.306 58.538 58.200 0.052 0.000 0.954 21 S CB -1.838 61.404 63.200 0.071 0.000 0.400 21 S HN 0.811 nan 8.310 nan 0.000 0.800 22 L N 1.825 123.074 121.223 0.042 0.000 2.141 22 L HA 0.270 4.610 4.340 0.001 0.000 0.209 22 L C 1.587 178.435 176.870 -0.037 0.000 1.094 22 L CA 1.752 56.604 54.840 0.020 0.000 0.763 22 L CB -0.514 41.470 42.059 -0.124 0.000 0.908 22 L HN 0.569 nan 8.230 nan 0.000 0.437 23 L N -0.868 120.331 121.223 -0.040 0.000 2.408 23 L HA -0.056 4.285 4.340 0.001 0.000 0.215 23 L C 2.257 179.148 176.870 0.034 0.000 1.081 23 L CA -0.031 54.798 54.840 -0.020 0.000 0.840 23 L CB 0.013 42.060 42.059 -0.019 0.000 1.002 23 L HN 0.210 nan 8.230 nan 0.000 0.468 24 L N -0.393 120.853 121.223 0.038 0.000 2.456 24 L HA -0.146 4.194 4.340 0.001 0.000 0.224 24 L C 1.763 178.671 176.870 0.064 0.000 1.148 24 L CA 1.358 56.230 54.840 0.053 0.000 0.825 24 L CB -0.212 41.873 42.059 0.044 0.000 0.937 24 L HN 0.223 nan 8.230 nan 0.000 0.450 25 L N -2.213 119.047 121.223 0.062 0.000 3.031 25 L HA 0.318 4.659 4.340 0.001 0.000 0.167 25 L C 0.687 177.606 176.870 0.080 0.000 1.203 25 L CA 0.218 55.098 54.840 0.068 0.000 0.857 25 L CB 0.139 42.227 42.059 0.048 0.000 1.368 25 L HN -0.256 nan 8.230 nan 0.000 0.534 26 I N 3.280 123.883 120.570 0.055 0.000 2.578 26 I HA 0.027 4.197 4.170 0.001 0.000 0.286 26 I C 0.105 176.252 176.117 0.050 0.000 1.126 26 I CA 0.115 61.443 61.300 0.046 0.000 1.380 26 I CB 0.129 38.141 38.000 0.020 0.000 1.408 26 I HN 0.438 nan 8.210 nan 0.000 0.532 27 K N 4.448 124.896 120.400 0.081 0.000 3.125 27 K HA -0.220 4.101 4.320 0.001 0.000 0.268 27 K C 0.339 177.035 176.600 0.160 0.000 1.078 27 K CA 0.426 56.770 56.287 0.095 0.000 0.775 27 K CB -1.698 30.815 32.500 0.021 0.000 1.253 27 K HN 0.611 nan 8.250 nan 0.000 0.486 28 I N -1.132 119.559 120.570 0.202 0.000 2.703 28 I HA 0.228 4.399 4.170 0.001 0.000 0.259 28 I C 0.132 176.539 176.117 0.484 0.000 1.151 28 I CA 0.916 62.373 61.300 0.261 0.000 1.470 28 I CB 0.321 38.428 38.000 0.178 0.000 1.112 28 I HN 0.255 nan 8.210 nan 0.000 0.437 29 F N -1.309 118.794 119.950 0.256 0.000 2.746 29 F HA 0.559 5.086 4.527 0.001 0.000 0.311 29 F C -0.181 175.812 175.800 0.322 0.000 1.135 29 F CA -0.288 57.942 58.000 0.383 0.000 0.954 29 F CB 1.252 40.313 39.000 0.102 0.000 1.276 29 F HN -0.285 nan 8.300 nan 0.000 0.440 30 A N 2.853 125.800 122.820 0.211 0.000 2.500 30 A HA 0.364 4.685 4.320 0.001 0.000 0.210 30 A C -1.580 176.056 177.584 0.087 0.000 1.342 30 A CA 0.136 52.247 52.037 0.123 0.000 1.079 30 A CB -0.598 18.453 19.000 0.086 0.000 1.112 30 A HN 1.045 nan 8.150 nan 0.000 0.470 31 W N -1.820 119.041 121.300 -0.732 0.000 3.439 31 W HA 0.639 5.299 4.660 0.001 0.000 0.323 31 W C -1.372 175.060 176.519 -0.145 0.000 1.174 31 W CA -1.263 55.916 57.345 -0.275 0.000 1.224 31 W CB 0.473 29.939 29.460 0.010 0.000 1.348 31 W HN 0.366 nan 8.180 nan 0.000 0.498 32 W N 4.373 125.639 121.300 -0.057 0.000 1.683 32 W HA 0.511 5.171 4.660 0.001 0.000 0.295 32 W C -1.147 175.310 176.519 -0.104 0.000 0.865 32 W CA -2.389 54.899 57.345 -0.095 0.000 2.079 32 W CB -1.829 27.636 29.460 0.008 0.000 2.263 32 W HN 0.547 nan 8.180 nan 0.000 0.427 33 Y N 1.411 121.866 120.300 0.258 0.000 2.976 33 Y HA 0.151 4.702 4.550 0.001 0.000 0.214 33 Y C 1.676 177.649 175.900 0.122 0.000 0.927 33 Y CA 0.922 59.151 58.100 0.214 0.000 1.000 33 Y CB -0.797 37.807 38.460 0.240 0.000 1.069 33 Y HN -0.214 nan 8.280 nan 0.000 0.462 34 T N 1.537 116.285 114.554 0.325 0.000 3.586 34 T HA 0.268 4.619 4.350 0.001 0.000 0.225 34 T C 0.512 175.283 174.700 0.118 0.000 0.965 34 T CA 0.812 63.021 62.100 0.181 0.000 1.382 34 T CB -1.130 67.833 68.868 0.159 0.000 1.123 34 T HN 0.817 nan 8.240 nan 0.000 0.743 35 G N 0.961 109.807 108.800 0.076 0.000 4.339 35 G HA2 0.178 4.138 3.960 0.001 0.000 0.163 35 G HA3 0.178 4.138 3.960 0.001 0.000 0.163 35 G C -0.082 174.813 174.900 -0.008 0.000 1.118 35 G CA -0.307 44.815 45.100 0.037 0.000 1.022 35 G HN 0.519 nan 8.290 nan 0.000 0.337 36 S N 0.760 116.433 115.700 -0.044 0.000 2.474 36 S HA 0.552 5.023 4.470 0.001 0.000 0.321 36 S C 0.017 174.510 174.600 -0.179 0.000 1.080 36 S CA 0.272 58.396 58.200 -0.128 0.000 1.106 36 S CB 0.808 63.892 63.200 -0.194 0.000 0.984 36 S HN 1.528 nan 8.310 nan 0.000 0.464 37 V N 4.529 124.356 119.914 -0.145 0.000 4.394 37 V HA -0.155 3.966 4.120 0.001 0.000 0.413 37 V C 0.672 176.750 176.094 -0.027 0.000 0.674 37 V CA 0.750 62.981 62.300 -0.116 0.000 1.706 37 V CB -2.227 29.475 31.823 -0.202 0.000 2.080 37 V HN 0.878 nan 8.190 nan 0.000 0.482 38 S N 3.793 119.500 115.700 0.012 0.000 2.767 38 S HA 0.363 4.834 4.470 0.001 0.000 0.253 38 S C 0.670 175.329 174.600 0.098 0.000 1.082 38 S CA -0.039 58.198 58.200 0.062 0.000 1.148 38 S CB -0.518 62.707 63.200 0.041 0.000 0.808 38 S HN 0.813 nan 8.310 nan 0.000 0.466 39 I N -0.998 119.655 120.570 0.137 0.000 2.575 39 I HA 0.331 4.501 4.170 0.001 0.000 0.285 39 I C 0.101 176.358 176.117 0.233 0.000 1.085 39 I CA -0.693 60.712 61.300 0.175 0.000 1.403 39 I CB 0.422 38.533 38.000 0.186 0.000 1.409 39 I HN -0.030 nan 8.210 nan 0.000 0.557 40 L N 5.690 127.000 121.223 0.146 0.000 2.416 40 L HA 0.487 4.828 4.340 0.001 0.000 0.272 40 L C 0.289 177.181 176.870 0.035 0.000 1.161 40 L CA 0.113 55.010 54.840 0.096 0.000 0.845 40 L CB 0.962 43.056 42.059 0.058 0.000 1.119 40 L HN 0.938 nan 8.230 nan 0.000 0.464 41 A N 3.000 125.815 122.820 -0.007 0.000 2.550 41 A HA 0.616 4.936 4.320 0.001 0.000 0.282 41 A C 0.119 177.668 177.584 -0.058 0.000 1.071 41 A CA -0.007 51.951 52.037 -0.131 0.000 0.838 41 A CB 1.272 20.017 19.000 -0.426 0.000 1.361 41 A HN 0.792 nan 8.150 nan 0.000 0.408 42 A N 2.007 124.792 122.820 -0.057 0.000 2.195 42 A HA 0.402 4.723 4.320 0.001 0.000 0.210 42 A C 0.662 178.213 177.584 -0.055 0.000 1.165 42 A CA 0.360 52.378 52.037 -0.031 0.000 0.806 42 A CB -0.131 18.856 19.000 -0.022 0.000 0.847 42 A HN 1.034 nan 8.150 nan 0.000 0.482 43 L N 1.256 122.413 121.223 -0.110 0.000 2.407 43 L HA 0.275 4.615 4.340 0.001 0.000 0.282 43 L C -0.227 176.527 176.870 -0.194 0.000 1.110 43 L CA 0.485 55.237 54.840 -0.146 0.000 0.863 43 L CB 0.980 42.932 42.059 -0.178 0.000 1.207 43 L HN -0.000 nan 8.230 nan 0.000 0.454 44 V N 3.844 123.683 119.914 -0.125 0.000 2.699 44 V HA 0.117 4.237 4.120 0.001 0.000 0.311 44 V C 0.396 176.425 176.094 -0.109 0.000 1.160 44 V CA -0.484 61.732 62.300 -0.139 0.000 1.313 44 V CB 0.495 32.336 31.823 0.031 0.000 1.553 44 V HN 0.743 nan 8.190 nan 0.000 0.630 45 D N 0.172 120.490 120.400 -0.138 0.000 2.948 45 D HA 0.035 4.676 4.640 0.001 0.000 0.241 45 D C 1.186 177.397 176.300 -0.149 0.000 1.198 45 D CA 0.775 54.717 54.000 -0.096 0.000 0.926 45 D CB 0.381 41.139 40.800 -0.071 0.000 1.151 45 D HN 0.324 nan 8.370 nan 0.000 0.441 46 S N -0.548 115.038 115.700 -0.189 0.000 3.148 46 S HA 0.060 4.531 4.470 0.001 0.000 0.246 46 S C 1.229 175.815 174.600 -0.023 0.000 1.041 46 S CA -0.257 57.785 58.200 -0.264 0.000 0.813 46 S CB -0.282 62.428 63.200 -0.816 0.000 0.813 46 S HN 0.342 nan 8.310 nan 0.000 0.546 47 L N 2.268 123.536 121.223 0.074 0.000 2.191 47 L HA 0.148 4.489 4.340 0.001 0.000 0.212 47 L C 1.867 178.783 176.870 0.077 0.000 1.103 47 L CA 1.527 56.444 54.840 0.129 0.000 0.769 47 L CB -0.459 41.699 42.059 0.164 0.000 0.908 47 L HN 0.229 nan 8.230 nan 0.000 0.438 48 V N -0.570 119.369 119.914 0.041 0.000 2.591 48 V HA -0.156 3.964 4.120 0.001 0.000 0.249 48 V C 1.907 178.028 176.094 0.045 0.000 1.053 48 V CA 1.638 63.962 62.300 0.041 0.000 1.068 48 V CB -0.497 31.342 31.823 0.026 0.000 0.689 48 V HN 0.426 nan 8.190 nan 0.000 0.462 49 D N -0.562 119.853 120.400 0.024 0.000 2.347 49 D HA -0.024 4.617 4.640 0.001 0.000 0.215 49 D C 1.767 178.110 176.300 0.072 0.000 0.976 49 D CA 0.598 54.618 54.000 0.034 0.000 0.884 49 D CB 0.234 41.055 40.800 0.034 0.000 0.915 49 D HN 0.337 nan 8.370 nan 0.000 0.526 50 I N 0.420 121.035 120.570 0.076 0.000 2.500 50 I HA -0.033 4.138 4.170 0.001 0.000 0.252 50 I C 2.335 178.498 176.117 0.077 0.000 1.142 50 I CA 0.669 62.023 61.300 0.089 0.000 1.451 50 I CB -0.350 37.717 38.000 0.113 0.000 1.093 50 I HN -0.040 nan 8.210 nan 0.000 0.430 51 G N 0.128 108.971 108.800 0.072 0.000 2.491 51 G HA2 -0.330 3.631 3.960 0.001 0.000 0.218 51 G HA3 -0.330 3.631 3.960 0.001 0.000 0.218 51 G C 1.841 176.780 174.900 0.065 0.000 1.180 51 G CA 0.875 46.014 45.100 0.065 0.000 0.774 51 G HN 0.514 nan 8.290 nan 0.000 0.562 52 A N 0.135 122.998 122.820 0.071 0.000 2.009 52 A HA -0.125 4.195 4.320 0.001 0.000 0.222 52 A C 2.601 180.227 177.584 0.070 0.000 1.175 52 A CA 2.648 54.730 52.037 0.075 0.000 0.651 52 A CB -0.707 18.331 19.000 0.064 0.000 0.815 52 A HN 0.454 nan 8.150 nan 0.000 0.459 53 S N -1.276 114.462 115.700 0.063 0.000 2.303 53 S HA 0.018 4.488 4.470 0.001 0.000 0.207 53 S C 1.806 176.429 174.600 0.037 0.000 1.025 53 S CA 0.984 59.210 58.200 0.043 0.000 0.953 53 S CB -0.473 62.754 63.200 0.045 0.000 0.932 53 S HN 0.321 nan 8.310 nan 0.000 0.472 54 L N 1.871 123.119 121.223 0.042 0.000 1.978 54 L HA -0.168 4.172 4.340 0.001 0.000 0.218 54 L C 2.531 179.421 176.870 0.034 0.000 1.075 54 L CA 2.249 57.110 54.840 0.036 0.000 0.767 54 L CB -1.581 40.502 42.059 0.040 0.000 0.890 54 L HN 0.372 nan 8.230 nan 0.000 0.434 55 T N -0.546 114.032 114.554 0.040 0.000 2.238 55 T HA -0.367 3.983 4.350 0.001 0.000 0.209 55 T C 1.676 176.399 174.700 0.037 0.000 1.608 55 T CA 2.159 64.284 62.100 0.042 0.000 1.140 55 T CB -0.679 68.219 68.868 0.050 0.000 0.854 55 T HN 0.308 nan 8.240 nan 0.000 0.402 56 N N 1.047 119.769 118.700 0.036 0.000 2.061 56 N HA -0.083 4.658 4.740 0.001 0.000 0.193 56 N C 1.812 177.333 175.510 0.019 0.000 1.030 56 N CA 1.396 54.461 53.050 0.025 0.000 0.856 56 N CB -0.728 37.771 38.487 0.019 0.000 1.023 56 N HN 0.435 nan 8.380 nan 0.000 0.424 57 L N 0.339 121.572 121.223 0.016 0.000 1.963 57 L HA -0.220 4.120 4.340 0.001 0.000 0.220 57 L C 2.050 178.933 176.870 0.020 0.000 1.076 57 L CA 1.670 56.518 54.840 0.013 0.000 0.772 57 L CB -0.600 41.468 42.059 0.015 0.000 0.892 57 L HN 0.220 nan 8.230 nan 0.000 0.435 58 L N -1.160 120.078 121.223 0.024 0.000 2.046 58 L HA -0.198 4.142 4.340 0.001 0.000 0.208 58 L C 2.408 179.310 176.870 0.054 0.000 1.077 58 L CA 1.147 56.002 54.840 0.024 0.000 0.747 58 L CB -0.405 41.660 42.059 0.010 0.000 0.896 58 L HN 0.194 nan 8.230 nan 0.000 0.432 59 V N -0.307 119.645 119.914 0.063 0.000 2.392 59 V HA -0.260 3.861 4.120 0.001 0.000 0.249 59 V C 2.407 178.548 176.094 0.078 0.000 1.059 59 V CA 1.893 64.251 62.300 0.097 0.000 1.051 59 V CB -0.560 31.300 31.823 0.063 0.000 0.658 59 V HN 0.491 nan 8.190 nan 0.000 0.455 60 V N -1.707 118.231 119.914 0.040 0.000 2.591 60 V HA 0.009 4.129 4.120 0.001 0.000 0.249 60 V C 1.975 178.093 176.094 0.040 0.000 1.053 60 V CA 1.046 63.358 62.300 0.020 0.000 1.068 60 V CB -0.907 30.915 31.823 -0.003 0.000 0.689 60 V HN 0.363 nan 8.190 nan 0.000 0.462 61 R N -0.648 119.884 120.500 0.052 0.000 2.808 61 R HA 0.070 4.411 4.340 0.001 0.000 0.215 61 R C 0.847 177.226 176.300 0.131 0.000 1.569 61 R CA 1.123 57.261 56.100 0.063 0.000 1.396 61 R CB -0.587 29.735 30.300 0.037 0.000 1.048 61 R HN 0.876 nan 8.270 nan 0.000 0.501 62 Y N -3.206 117.052 120.300 -0.070 0.000 2.690 62 Y HA 0.032 4.583 4.550 0.001 0.000 0.306 62 Y C 0.838 176.630 175.900 -0.180 0.000 0.927 62 Y CA -0.181 57.822 58.100 -0.161 0.000 1.039 62 Y CB 0.440 38.792 38.460 -0.181 0.000 1.437 62 Y HN -0.061 nan 8.280 nan 0.000 0.585 63 S N 1.983 117.632 115.700 -0.085 0.000 2.803 63 S HA 0.159 4.630 4.470 0.001 0.000 0.226 63 S C -0.129 174.468 174.600 -0.005 0.000 0.962 63 S CA 0.653 58.786 58.200 -0.112 0.000 0.968 63 S CB -0.260 62.909 63.200 -0.053 0.000 0.786 63 S HN 0.289 nan 8.310 nan 0.000 0.527 64 L N 1.419 122.676 121.223 0.056 0.000 2.439 64 L HA 0.461 4.801 4.340 0.001 0.000 0.264 64 L C -0.659 176.308 176.870 0.163 0.000 1.531 64 L CA 0.367 55.270 54.840 0.104 0.000 0.727 64 L CB 0.230 42.330 42.059 0.069 0.000 0.952 64 L HN 0.115 nan 8.230 nan 0.000 0.521 65 Q N -0.029 119.915 119.800 0.240 0.000 2.737 65 Q HA 0.506 4.846 4.340 0.001 0.000 0.307 65 Q C -1.808 174.206 176.000 0.023 0.000 0.905 65 Q CA -0.865 55.042 55.803 0.172 0.000 0.753 65 Q CB 1.514 30.417 28.738 0.274 0.000 1.463 65 Q HN -0.078 nan 8.270 nan 0.000 0.455 66 P HA -0.025 nan 4.420 nan 0.000 0.221 66 P C -0.421 176.627 177.300 -0.421 0.000 1.145 66 P CA 1.784 64.781 63.100 -0.172 0.000 0.795 66 P CB 0.399 32.048 31.700 -0.085 0.000 0.775 67 A N -0.829 121.719 122.820 -0.453 0.000 2.302 67 A HA 0.087 4.408 4.320 0.001 0.000 0.288 67 A C -1.385 176.250 177.584 0.084 0.000 0.975 67 A CA -0.417 51.167 52.037 -0.755 0.000 0.532 67 A CB -1.029 17.533 19.000 -0.730 0.000 1.559 67 A HN -0.083 nan 8.150 nan 0.000 0.645 68 D N 1.328 121.858 120.400 0.217 0.000 3.038 68 D HA 0.276 4.916 4.640 0.001 0.000 0.243 68 D C 0.723 177.072 176.300 0.080 0.000 1.245 68 D CA 0.379 54.493 54.000 0.190 0.000 0.871 68 D CB -0.098 40.850 40.800 0.247 0.000 1.089 68 D HN 0.420 nan 8.370 nan 0.000 0.464 69 D N 0.812 121.194 120.400 -0.030 0.000 6.734 69 D HA -0.309 4.331 4.640 0.001 0.000 0.249 69 D C 1.456 177.726 176.300 -0.050 0.000 1.914 69 D CA 1.369 55.309 54.000 -0.099 0.000 0.743 69 D CB -0.003 40.759 40.800 -0.063 0.000 0.703 69 D HN 0.460 nan 8.370 nan 0.000 0.928 70 N N -0.274 118.395 118.700 -0.051 0.000 2.022 70 N HA -0.143 4.597 4.740 0.001 0.000 0.194 70 N C 1.774 177.179 175.510 -0.175 0.000 1.057 70 N CA 1.364 54.327 53.050 -0.145 0.000 0.849 70 N CB -0.730 37.609 38.487 -0.247 0.000 1.044 70 N HN 0.472 nan 8.380 nan 0.000 0.424 71 H N 1.150 120.260 119.070 0.066 0.000 2.368 71 H HA 0.130 4.687 4.556 0.001 0.000 0.303 71 H C 0.683 176.076 175.328 0.108 0.000 1.043 71 H CA 0.732 56.831 56.048 0.085 0.000 1.238 71 H CB -0.525 29.283 29.762 0.076 0.000 1.417 71 H HN 0.030 nan 8.280 nan 0.000 0.548 72 S N 2.228 118.084 115.700 0.260 0.000 2.671 72 S HA -0.055 4.415 4.470 0.001 0.000 0.331 72 S C 1.015 175.571 174.600 -0.074 0.000 1.182 72 S CA -0.100 58.214 58.200 0.191 0.000 1.276 72 S CB -0.801 62.654 63.200 0.425 0.000 1.360 72 S HN 0.381 nan 8.310 nan 0.000 0.563 73 F N 2.274 122.228 119.950 0.007 0.000 2.161 73 F HA 0.142 4.669 4.527 0.001 0.000 0.300 73 F C 1.005 176.729 175.800 -0.126 0.000 1.089 73 F CA 0.966 58.933 58.000 -0.055 0.000 1.282 73 F CB -0.153 38.823 39.000 -0.040 0.000 1.010 73 F HN 0.496 nan 8.300 nan 0.000 0.485 74 G N 0.812 107.754 108.800 -3.096 0.000 3.100 74 G HA2 0.278 4.238 3.960 0.001 0.000 0.233 74 G HA3 0.278 4.238 3.960 0.001 0.000 0.233 74 G C -1.338 172.732 174.900 -1.384 0.000 3.794 74 G CA -0.344 43.181 45.100 -2.625 0.000 0.453 74 G HN 0.734 nan 8.290 nan 0.000 0.329 75 H N -0.437 118.291 119.070 -0.570 0.000 2.850 75 H HA 0.885 5.442 4.556 0.001 0.000 0.297 75 H C 1.244 176.437 175.328 -0.227 0.000 1.508 75 H CA -0.999 54.870 56.048 -0.299 0.000 1.513 75 H CB 1.439 30.980 29.762 -0.369 0.000 1.803 75 H HN 1.334 nan 8.280 nan 0.000 0.830 76 G N -1.128 107.639 108.800 -0.054 0.000 2.421 76 G HA2 -0.260 3.701 3.960 0.001 0.000 0.188 76 G HA3 -0.260 3.701 3.960 0.001 0.000 0.188 76 G C 1.369 176.221 174.900 -0.080 0.000 1.001 76 G CA 0.135 45.168 45.100 -0.113 0.000 0.693 76 G HN 0.474 nan 8.290 nan 0.000 0.479 77 K N 0.900 121.279 120.400 -0.035 0.000 2.127 77 K HA -0.372 3.948 4.320 0.001 0.000 0.222 77 K C 2.759 179.319 176.600 -0.066 0.000 1.034 77 K CA 3.030 59.300 56.287 -0.029 0.000 0.955 77 K CB -1.142 31.354 32.500 -0.005 0.000 0.786 77 K HN 1.393 nan 8.250 nan 0.000 0.465 78 A N 1.250 123.992 122.820 -0.129 0.000 1.670 78 A HA -0.431 3.890 4.320 0.001 0.000 0.312 78 A C 2.024 179.556 177.584 -0.086 0.000 3.495 78 A CA 3.885 55.820 52.037 -0.170 0.000 0.917 78 A CB -1.460 17.328 19.000 -0.354 0.000 0.783 78 A HN 0.752 nan 8.150 nan 0.000 0.530 79 E N -1.143 119.014 120.200 -0.073 0.000 2.007 79 E HA -0.160 4.191 4.350 0.001 0.000 0.194 79 E C 2.116 178.694 176.600 -0.037 0.000 0.999 79 E CA 1.545 57.920 56.400 -0.042 0.000 0.811 79 E CB -0.726 28.955 29.700 -0.032 0.000 0.762 79 E HN 0.550 nan 8.360 nan 0.000 0.450 80 S N 1.849 117.528 115.700 -0.034 0.000 2.381 80 S HA -0.243 4.227 4.470 0.001 0.000 0.230 80 S C 1.988 176.559 174.600 -0.048 0.000 1.052 80 S CA 1.622 59.801 58.200 -0.035 0.000 1.068 80 S CB -0.714 62.470 63.200 -0.027 0.000 0.918 80 S HN 0.385 nan 8.310 nan 0.000 0.448 81 L N 1.750 122.947 121.223 -0.044 0.000 1.957 81 L HA -0.192 4.149 4.340 0.001 0.000 0.228 81 L C 1.507 178.355 176.870 -0.037 0.000 1.086 81 L CA 1.988 56.805 54.840 -0.039 0.000 0.796 81 L CB -0.677 41.366 42.059 -0.026 0.000 0.900 81 L HN 0.305 nan 8.230 nan 0.000 0.439 82 A N -1.179 121.627 122.820 -0.023 0.000 3.110 82 A HA 0.416 4.736 4.320 0.001 0.000 0.265 82 A C 0.862 178.431 177.584 -0.026 0.000 1.962 82 A CA 0.888 52.918 52.037 -0.011 0.000 1.493 82 A CB -0.996 18.007 19.000 0.005 0.000 0.941 82 A HN 0.771 nan 8.150 nan 0.000 0.610 83 A N -0.119 122.667 122.820 -0.056 0.000 1.519 83 A HA 0.183 4.503 4.320 0.001 0.000 0.210 83 A C 1.363 178.865 177.584 -0.136 0.000 1.889 83 A CA 0.567 52.560 52.037 -0.074 0.000 1.478 83 A CB -0.712 18.250 19.000 -0.063 0.000 1.432 83 A HN 0.813 nan 8.150 nan 0.000 0.340 84 L N 0.689 121.820 121.223 -0.153 0.000 2.089 84 L HA -0.156 4.185 4.340 0.001 0.000 0.213 84 L C 2.437 179.063 176.870 -0.405 0.000 1.079 84 L CA 2.310 56.992 54.840 -0.264 0.000 0.758 84 L CB -0.182 41.751 42.059 -0.211 0.000 0.891 84 L HN 0.526 nan 8.230 nan 0.000 0.433 85 A N -0.812 121.879 122.820 -0.215 0.000 1.838 85 A HA -0.177 4.144 4.320 0.001 0.000 0.215 85 A C 1.925 179.439 177.584 -0.117 0.000 1.273 85 A CA 1.148 53.106 52.037 -0.132 0.000 0.602 85 A CB -0.834 18.198 19.000 0.052 0.000 0.934 85 A HN 0.555 nan 8.150 nan 0.000 0.461 86 Q N 1.308 121.082 119.800 -0.042 0.000 2.293 86 Q HA -0.304 4.037 4.340 0.001 0.000 0.218 86 Q C 1.952 177.878 176.000 -0.123 0.000 1.015 86 Q CA 2.297 58.086 55.803 -0.024 0.000 0.941 86 Q CB -1.853 26.885 28.738 0.000 0.000 0.979 86 Q HN 0.781 nan 8.270 nan 0.000 0.416 87 S N 0.484 116.048 115.700 -0.227 0.000 2.163 87 S HA 0.011 4.481 4.470 0.001 0.000 0.151 87 S C 1.857 176.295 174.600 -0.271 0.000 1.382 87 S CA 0.535 58.541 58.200 -0.324 0.000 2.383 87 S CB -0.589 62.414 63.200 -0.328 0.000 0.325 87 S HN 0.216 nan 8.310 nan 0.000 0.349 88 M N 1.041 120.454 119.600 -0.311 0.000 2.622 88 M HA -0.196 4.284 4.480 0.001 0.000 0.257 88 M C 0.214 176.536 176.300 0.038 0.000 1.047 88 M CA 1.999 57.182 55.300 -0.195 0.000 1.054 88 M CB -1.103 31.248 32.600 -0.415 0.000 1.295 88 M HN 0.477 nan 8.290 nan 0.000 0.462 89 F N -0.740 119.210 119.950 0.001 0.000 2.397 89 F HA 0.381 4.908 4.527 0.001 0.000 0.331 89 F C 1.238 177.040 175.800 0.003 0.000 1.090 89 F CA -1.196 56.812 58.000 0.013 0.000 1.065 89 F CB 0.519 39.525 39.000 0.010 0.000 1.184 89 F HN 0.153 nan 8.300 nan 0.000 0.499 90 I N -0.963 119.727 120.570 0.199 0.000 5.508 90 I HA -0.344 3.827 4.170 0.001 0.000 0.174 90 I C 0.096 176.223 176.117 0.018 0.000 1.811 90 I CA 0.754 62.117 61.300 0.104 0.000 1.866 90 I CB -1.940 36.132 38.000 0.120 0.000 3.340 90 I HN 0.682 nan 8.210 nan 0.000 0.193 91 S N -0.575 115.134 115.700 0.016 0.000 2.683 91 S HA 0.622 5.093 4.470 0.001 0.000 0.269 91 S C 0.561 175.206 174.600 0.075 0.000 1.165 91 S CA 0.625 58.829 58.200 0.006 0.000 0.840 91 S CB 1.397 64.528 63.200 -0.115 0.000 1.169 91 S HN 1.595 nan 8.310 nan 0.000 0.490 92 G N 0.737 109.670 108.800 0.222 0.000 2.361 92 G HA2 -0.199 3.762 3.960 0.001 0.000 0.294 92 G HA3 -0.199 3.762 3.960 0.001 0.000 0.294 92 G C 0.553 175.553 174.900 0.168 0.000 1.004 92 G CA 1.497 46.697 45.100 0.168 0.000 0.870 92 G HN 1.941 nan 8.290 nan 0.000 0.510 93 S N -4.529 111.277 115.700 0.178 0.000 1.408 93 S HA 0.266 4.736 4.470 0.001 0.000 0.144 93 S C 1.853 176.552 174.600 0.165 0.000 0.577 93 S CA 1.094 59.461 58.200 0.279 0.000 1.608 93 S CB -0.942 62.432 63.200 0.290 0.000 0.879 93 S HN 1.735 nan 8.310 nan 0.000 0.302 94 A N 2.262 125.126 122.820 0.072 0.000 2.225 94 A HA 0.325 4.646 4.320 0.001 0.000 0.215 94 A C 2.069 179.541 177.584 -0.188 0.000 1.164 94 A CA 1.354 53.371 52.037 -0.033 0.000 0.710 94 A CB -0.895 18.064 19.000 -0.069 0.000 0.780 94 A HN 1.084 nan 8.150 nan 0.000 0.473 95 L N -4.164 116.902 121.223 -0.262 0.000 2.093 95 L HA 0.120 4.461 4.340 0.001 0.000 0.208 95 L C 1.854 178.521 176.870 -0.338 0.000 1.085 95 L CA 1.769 56.279 54.840 -0.550 0.000 0.755 95 L CB -0.962 40.760 42.059 -0.562 0.000 0.904 95 L HN 0.105 nan 8.230 nan 0.000 0.435 96 F N -0.168 119.747 119.950 -0.058 0.000 2.661 96 F HA 0.105 4.633 4.527 0.001 0.000 0.298 96 F C 1.573 177.357 175.800 -0.027 0.000 1.137 96 F CA 0.378 58.378 58.000 -0.001 0.000 1.454 96 F CB -0.331 38.679 39.000 0.017 0.000 1.103 96 F HN 0.092 nan 8.300 nan 0.000 0.577 97 L N -0.790 120.454 121.223 0.035 0.000 2.713 97 L HA 0.080 4.420 4.340 0.001 0.000 0.245 97 L C -0.798 175.956 176.870 -0.192 0.000 1.169 97 L CA 0.917 55.665 54.840 -0.154 0.000 0.962 97 L CB -1.064 40.892 42.059 -0.171 0.000 1.161 97 L HN -0.029 nan 8.230 nan 0.000 0.427 98 F N -1.105 118.811 119.950 -0.058 0.000 3.348 98 F HA 0.039 4.566 4.527 0.001 0.000 0.367 98 F C 0.500 176.277 175.800 -0.040 0.000 1.214 98 F CA -0.490 57.495 58.000 -0.025 0.000 1.323 98 F CB 1.025 40.010 39.000 -0.024 0.000 1.721 98 F HN -0.292 nan 8.300 nan 0.000 0.733 99 L N 1.704 123.169 121.223 0.405 0.000 2.068 99 L HA 0.068 4.408 4.340 0.001 0.000 0.204 99 L C 0.594 177.601 176.870 0.229 0.000 1.076 99 L CA 2.182 57.169 54.840 0.244 0.000 0.753 99 L CB 0.127 42.453 42.059 0.445 0.000 0.910 99 L HN 0.746 nan 8.230 nan 0.000 0.439 100 T N -2.379 112.227 114.554 0.086 0.000 3.520 100 T HA 0.330 4.681 4.350 0.001 0.000 0.153 100 T C 0.803 175.050 174.700 -0.754 0.000 0.781 100 T CA 0.483 62.442 62.100 -0.235 0.000 0.867 100 T CB -0.355 68.407 68.868 -0.176 0.000 1.024 100 T HN 0.383 nan 8.240 nan 0.000 0.273 101 G N 2.485 111.100 108.800 -0.309 0.000 2.672 101 G HA2 -0.327 3.633 3.960 0.001 0.000 0.332 101 G HA3 -0.327 3.633 3.960 0.001 0.000 0.332 101 G C 0.389 175.128 174.900 -0.269 0.000 1.213 101 G CA 0.421 45.430 45.100 -0.152 0.000 0.980 101 G HN 0.819 nan 8.290 nan 0.000 0.548 102 I N 2.642 123.064 120.570 -0.246 0.000 3.546 102 I HA -0.044 4.127 4.170 0.001 0.000 0.306 102 I C 1.531 177.497 176.117 -0.251 0.000 1.166 102 I CA 1.728 62.954 61.300 -0.124 0.000 1.889 102 I CB -0.118 37.927 38.000 0.075 0.000 1.650 102 I HN 0.665 nan 8.210 nan 0.000 0.901 103 Q N 2.281 121.936 119.800 -0.242 0.000 2.286 103 Q HA 0.007 4.348 4.340 0.001 0.000 0.243 103 Q C 1.224 177.031 176.000 -0.321 0.000 0.752 103 Q CA -0.177 55.414 55.803 -0.353 0.000 0.950 103 Q CB 0.552 28.932 28.738 -0.596 0.000 1.253 103 Q HN 0.674 nan 8.270 nan 0.000 0.492 104 H N -0.205 118.860 119.070 -0.010 0.000 2.367 104 H HA 0.260 4.817 4.556 0.001 0.000 0.304 104 H C 0.767 176.095 175.328 0.001 0.000 1.023 104 H CA 0.115 56.176 56.048 0.021 0.000 1.342 104 H CB 0.325 30.090 29.762 0.006 0.000 1.486 104 H HN 0.119 nan 8.280 nan 0.000 0.596 105 L N 1.876 123.169 121.223 0.115 0.000 2.473 105 L HA -0.010 4.330 4.340 0.001 0.000 0.265 105 L C 0.608 177.481 176.870 0.004 0.000 1.243 105 L CA -0.028 54.843 54.840 0.052 0.000 0.822 105 L CB 0.546 42.632 42.059 0.045 0.000 1.101 105 L HN 0.157 nan 8.230 nan 0.000 0.507 106 I N 1.515 122.079 120.570 -0.010 0.000 3.113 106 I HA -0.139 4.032 4.170 0.001 0.000 0.318 106 I C 0.880 176.980 176.117 -0.029 0.000 1.158 106 I CA 0.511 61.789 61.300 -0.037 0.000 2.393 106 I CB -0.640 37.340 38.000 -0.032 0.000 1.678 106 I HN 0.543 nan 8.210 nan 0.000 1.132 107 S N 4.061 119.737 115.700 -0.040 0.000 4.403 107 S HA 0.233 4.703 4.470 0.001 0.000 0.183 107 S C -1.349 173.226 174.600 -0.041 0.000 1.070 107 S CA 0.111 58.299 58.200 -0.019 0.000 1.145 107 S CB -0.101 63.103 63.200 0.007 0.000 1.585 107 S HN 0.347 nan 8.310 nan 0.000 0.634 108 P HA 0.153 nan 4.420 nan 0.000 0.222 108 P C 0.586 177.765 177.300 -0.201 0.000 1.157 108 P CA 0.974 63.996 63.100 -0.129 0.000 0.816 108 P CB -0.684 30.905 31.700 -0.185 0.000 0.813 109 T N -2.694 111.686 114.554 -0.290 0.000 2.701 109 T HA 0.117 4.468 4.350 0.001 0.000 0.303 109 T C -1.489 172.992 174.700 -0.365 0.000 1.030 109 T CA -1.200 60.609 62.100 -0.483 0.000 1.010 109 T CB -1.090 67.509 68.868 -0.449 0.000 1.007 109 T HN -0.133 nan 8.240 nan 0.000 0.532 110 P HA -0.264 nan 4.420 nan 0.000 0.233 110 P C 1.211 178.428 177.300 -0.139 0.000 1.149 110 P CA 1.861 64.597 63.100 -0.607 0.000 0.903 110 P CB -0.125 31.140 31.700 -0.724 0.000 0.763 111 M N -3.485 116.052 119.600 -0.105 0.000 2.935 111 M HA 0.073 4.554 4.480 0.001 0.000 0.213 111 M C 2.116 178.419 176.300 0.005 0.000 1.427 111 M CA 1.457 56.741 55.300 -0.027 0.000 1.367 111 M CB -1.558 31.019 32.600 -0.038 0.000 1.038 111 M HN -0.247 nan 8.290 nan 0.000 0.547 112 T N 1.036 115.586 114.554 -0.006 0.000 2.746 112 T HA -0.118 4.233 4.350 0.001 0.000 0.267 112 T C 1.039 175.761 174.700 0.037 0.000 1.039 112 T CA 1.707 63.815 62.100 0.014 0.000 1.142 112 T CB -0.141 68.732 68.868 0.009 0.000 0.866 112 T HN 0.214 nan 8.240 nan 0.000 0.444 113 D N -0.476 119.956 120.400 0.053 0.000 2.423 113 D HA 0.103 4.744 4.640 0.001 0.000 0.208 113 D C -1.585 174.818 176.300 0.173 0.000 1.068 113 D CA -0.145 53.918 54.000 0.105 0.000 0.860 113 D CB -0.129 40.736 40.800 0.109 0.000 0.992 113 D HN 0.328 nan 8.370 nan 0.000 0.504 114 P HA 0.297 nan 4.420 nan 0.000 0.236 114 P C 0.657 177.989 177.300 0.053 0.000 1.709 114 P CA 0.234 63.412 63.100 0.131 0.000 0.942 114 P CB 0.648 32.469 31.700 0.201 0.000 1.615 115 G N -0.161 108.663 108.800 0.040 0.000 2.641 115 G HA2 0.114 4.074 3.960 0.001 0.000 0.211 115 G HA3 0.114 4.074 3.960 0.001 0.000 0.211 115 G C 0.022 174.930 174.900 0.014 0.000 1.338 115 G CA 0.023 45.137 45.100 0.023 0.000 0.572 115 G HN 0.182 nan 8.290 nan 0.000 1.023 116 V N 0.281 120.209 119.914 0.024 0.000 2.529 116 V HA 0.608 4.728 4.120 0.001 0.000 0.292 116 V C 0.839 176.943 176.094 0.016 0.000 1.028 116 V CA 0.098 62.410 62.300 0.021 0.000 1.074 116 V CB 0.184 32.022 31.823 0.026 0.000 0.958 116 V HN 1.744 nan 8.190 nan 0.000 0.481 117 G N 2.432 111.240 108.800 0.014 0.000 2.797 117 G HA2 -0.105 3.856 3.960 0.001 0.000 0.192 117 G HA3 -0.105 3.856 3.960 0.001 0.000 0.192 117 G C -0.262 174.642 174.900 0.006 0.000 1.101 117 G CA -0.210 44.897 45.100 0.012 0.000 0.930 117 G HN 1.635 nan 8.290 nan 0.000 0.512 118 V N 1.435 121.356 119.914 0.011 0.000 3.331 118 V HA 0.364 4.484 4.120 0.001 0.000 0.332 118 V C 1.464 177.572 176.094 0.024 0.000 1.341 118 V CA 0.679 62.985 62.300 0.010 0.000 1.218 118 V CB -0.559 31.267 31.823 0.006 0.000 1.152 118 V HN 0.738 nan 8.190 nan 0.000 0.445 119 I N -2.232 118.358 120.570 0.034 0.000 3.856 119 I HA 0.372 4.543 4.170 0.001 0.000 0.333 119 I C 0.119 176.280 176.117 0.073 0.000 1.525 119 I CA -0.251 61.083 61.300 0.056 0.000 1.173 119 I CB 0.552 38.592 38.000 0.065 0.000 1.175 119 I HN -0.105 nan 8.210 nan 0.000 0.424 120 V N 2.438 122.384 119.914 0.054 0.000 2.370 120 V HA 0.080 4.201 4.120 0.001 0.000 0.257 120 V C 0.903 177.046 176.094 0.081 0.000 1.064 120 V CA 0.605 62.938 62.300 0.054 0.000 0.975 120 V CB 0.490 32.329 31.823 0.025 0.000 1.067 120 V HN 0.488 nan 8.190 nan 0.000 0.485 121 T N 5.088 119.722 114.554 0.134 0.000 3.258 121 T HA 0.236 4.587 4.350 0.001 0.000 0.263 121 T C 1.519 176.315 174.700 0.159 0.000 0.983 121 T CA -0.268 61.935 62.100 0.170 0.000 0.907 121 T CB -0.095 68.925 68.868 0.253 0.000 1.096 121 T HN 0.407 nan 8.240 nan 0.000 0.556 122 I N 1.003 121.616 120.570 0.071 0.000 2.546 122 I HA -0.060 4.110 4.170 0.001 0.000 0.255 122 I C 2.351 178.485 176.117 0.029 0.000 1.163 122 I CA 0.761 62.071 61.300 0.017 0.000 1.457 122 I CB -1.375 36.612 38.000 -0.021 0.000 1.092 122 I HN 0.205 nan 8.210 nan 0.000 0.434 123 V N 1.679 121.618 119.914 0.042 0.000 3.140 123 V HA -0.204 3.917 4.120 0.001 0.000 0.269 123 V C 2.844 178.967 176.094 0.048 0.000 1.149 123 V CA 1.151 63.474 62.300 0.039 0.000 1.162 123 V CB -1.872 29.975 31.823 0.039 0.000 0.756 123 V HN 0.412 nan 8.190 nan 0.000 0.523 124 A N -0.279 122.585 122.820 0.072 0.000 1.948 124 A HA -0.130 4.191 4.320 0.001 0.000 0.220 124 A C 1.737 179.349 177.584 0.047 0.000 1.177 124 A CA 2.114 54.199 52.037 0.079 0.000 0.636 124 A CB -0.277 18.807 19.000 0.139 0.000 0.815 124 A HN 0.460 nan 8.150 nan 0.000 0.449 125 L N -2.465 118.777 121.223 0.032 0.000 2.644 125 L HA 0.361 4.702 4.340 0.001 0.000 0.187 125 L C 1.391 178.272 176.870 0.018 0.000 1.767 125 L CA 0.532 55.383 54.840 0.017 0.000 3.065 125 L CB -0.081 41.976 42.059 -0.003 0.000 2.923 125 L HN 0.372 nan 8.230 nan 0.000 0.799 126 I N -0.915 119.664 120.570 0.015 0.000 3.550 126 I HA -0.435 3.735 4.170 0.001 0.000 0.192 126 I C 2.163 178.292 176.117 0.021 0.000 0.413 126 I CA 1.412 62.724 61.300 0.020 0.000 1.273 126 I CB -2.985 35.026 38.000 0.018 0.000 1.069 126 I HN 0.799 nan 8.210 nan 0.000 0.284 127 C N -0.372 118.940 119.300 0.019 0.000 2.453 127 C HA -0.108 4.352 4.460 0.001 0.000 0.277 127 C C 2.601 177.603 174.990 0.020 0.000 1.262 127 C CA 1.424 60.452 59.018 0.017 0.000 1.718 127 C CB -1.422 26.328 27.740 0.015 0.000 2.031 127 C HN 0.591 nan 8.230 nan 0.000 0.480 128 T N 1.914 116.482 114.554 0.023 0.000 2.736 128 T HA -0.225 4.126 4.350 0.001 0.000 0.265 128 T C 1.595 176.315 174.700 0.034 0.000 1.031 128 T CA 2.250 64.367 62.100 0.028 0.000 1.155 128 T CB -0.493 68.395 68.868 0.033 0.000 0.849 128 T HN 0.546 nan 8.240 nan 0.000 0.471 129 I N 0.652 121.244 120.570 0.038 0.000 2.285 129 I HA -0.230 3.941 4.170 0.001 0.000 0.254 129 I C 2.216 178.358 176.117 0.042 0.000 1.093 129 I CA 1.138 62.463 61.300 0.040 0.000 1.368 129 I CB -1.238 36.781 38.000 0.031 0.000 1.054 129 I HN 0.328 nan 8.210 nan 0.000 0.435 130 I N 0.537 121.129 120.570 0.036 0.000 2.145 130 I HA -0.281 3.890 4.170 0.001 0.000 0.244 130 I C 1.704 177.874 176.117 0.088 0.000 1.075 130 I CA 1.900 63.224 61.300 0.040 0.000 1.332 130 I CB -0.162 37.846 38.000 0.014 0.000 1.033 130 I HN 0.116 nan 8.210 nan 0.000 0.410 131 L N -0.650 120.624 121.223 0.085 0.000 2.848 131 L HA 0.195 4.535 4.340 0.001 0.000 0.240 131 L C 1.274 178.170 176.870 0.044 0.000 1.232 131 L CA 0.160 55.090 54.840 0.150 0.000 1.031 131 L CB 0.478 42.611 42.059 0.123 0.000 1.338 131 L HN 0.051 nan 8.230 nan 0.000 0.509 132 V N -2.155 117.785 119.914 0.043 0.000 2.806 132 V HA 0.042 4.163 4.120 0.001 0.000 0.239 132 V C 1.740 177.871 176.094 0.062 0.000 1.113 132 V CA 0.749 63.059 62.300 0.017 0.000 1.137 132 V CB 0.831 32.678 31.823 0.039 0.000 0.865 132 V HN 0.334 nan 8.190 nan 0.000 0.482 133 S N 0.367 116.121 115.700 0.090 0.000 2.981 133 S HA 0.012 4.482 4.470 0.001 0.000 0.235 133 S C 0.828 175.563 174.600 0.224 0.000 0.983 133 S CA 0.538 58.807 58.200 0.114 0.000 1.051 133 S CB -0.477 62.767 63.200 0.073 0.000 0.814 133 S HN 0.625 nan 8.310 nan 0.000 0.518 134 F N 0.769 120.751 119.950 0.052 0.000 2.671 134 F HA 0.302 4.829 4.527 0.001 0.000 0.303 134 F C 1.636 177.495 175.800 0.098 0.000 0.935 134 F CA 0.168 58.228 58.000 0.101 0.000 1.136 134 F CB -0.377 38.656 39.000 0.054 0.000 0.929 134 F HN 0.029 nan 8.300 nan 0.000 0.659 135 Q N 0.502 120.169 119.800 -0.221 0.000 2.234 135 Q HA -0.133 4.207 4.340 0.001 0.000 0.206 135 Q C 1.908 177.845 176.000 -0.105 0.000 0.980 135 Q CA 1.026 56.660 55.803 -0.283 0.000 0.869 135 Q CB -0.091 28.528 28.738 -0.199 0.000 0.912 135 Q HN 0.231 nan 8.270 nan 0.000 0.436 136 R N -0.197 120.315 120.500 0.020 0.000 2.148 136 R HA -0.124 4.217 4.340 0.001 0.000 0.227 136 R C 1.643 178.053 176.300 0.182 0.000 1.103 136 R CA 0.793 56.941 56.100 0.080 0.000 0.983 136 R CB -0.464 29.892 30.300 0.095 0.000 0.874 136 R HN 0.564 nan 8.270 nan 0.000 0.451 137 W N 0.841 122.140 121.300 -0.001 0.000 2.453 137 W HA -0.120 4.540 4.660 0.001 0.000 0.289 137 W C 1.408 177.911 176.519 -0.026 0.000 1.215 137 W CA 0.490 57.854 57.345 0.033 0.000 1.297 137 W CB 0.147 29.695 29.460 0.147 0.000 1.113 137 W HN -0.211 nan 8.180 nan 0.000 0.551 138 V N 1.570 121.378 119.914 -0.175 0.000 2.231 138 V HA -0.352 3.769 4.120 0.001 0.000 0.248 138 V C 2.233 178.173 176.094 -0.258 0.000 1.054 138 V CA 1.637 63.722 62.300 -0.358 0.000 1.015 138 V CB -1.754 29.853 31.823 -0.361 0.000 0.638 138 V HN 0.202 nan 8.190 nan 0.000 0.444 139 V N 0.301 120.137 119.914 -0.129 0.000 2.295 139 V HA -0.359 3.761 4.120 0.001 0.000 0.164 139 V C 1.719 177.758 176.094 -0.091 0.000 0.798 139 V CA 2.346 64.604 62.300 -0.069 0.000 0.962 139 V CB -0.290 31.532 31.823 -0.001 0.000 0.672 139 V HN 0.705 nan 8.190 nan 0.000 0.539 140 R N 0.271 120.749 120.500 -0.036 0.000 4.154 140 R HA 0.170 4.511 4.340 0.001 0.000 0.186 140 R C 0.827 177.058 176.300 -0.116 0.000 1.750 140 R CA 0.842 56.920 56.100 -0.036 0.000 1.431 140 R CB -0.732 29.582 30.300 0.024 0.000 1.383 140 R HN 0.567 nan 8.270 nan 0.000 0.788 141 R N -0.426 119.878 120.500 -0.327 0.000 2.167 141 R HA 0.241 4.581 4.340 0.001 0.000 0.201 141 R C -0.483 175.640 176.300 -0.295 0.000 1.024 141 R CA 0.989 56.784 56.100 -0.509 0.000 1.053 141 R CB 0.536 30.102 30.300 -1.222 0.000 0.987 141 R HN 0.339 nan 8.270 nan 0.000 0.493 142 T N 0.882 115.279 114.554 -0.262 0.000 3.291 142 T HA 0.163 4.514 4.350 0.001 0.000 0.344 142 T C -1.853 172.781 174.700 -0.110 0.000 1.293 142 T CA -0.890 61.139 62.100 -0.117 0.000 1.108 142 T CB 0.855 69.635 68.868 -0.148 0.000 1.231 142 T HN 0.179 nan 8.240 nan 0.000 0.474 143 Q N 2.939 122.717 119.800 -0.036 0.000 2.283 143 Q HA 0.108 4.448 4.340 0.001 0.000 0.301 143 Q C 0.597 176.572 176.000 -0.040 0.000 1.063 143 Q CA -0.008 55.776 55.803 -0.033 0.000 0.952 143 Q CB 0.025 28.766 28.738 0.004 0.000 1.166 143 Q HN 0.796 nan 8.270 nan 0.000 0.381 144 S N 2.501 118.162 115.700 -0.064 0.000 4.117 144 S HA -0.020 4.451 4.470 0.001 0.000 0.191 144 S C 0.182 174.767 174.600 -0.025 0.000 1.308 144 S CA -0.353 57.813 58.200 -0.058 0.000 0.906 144 S CB -0.420 62.735 63.200 -0.074 0.000 1.565 144 S HN 0.550 nan 8.310 nan 0.000 0.439 145 Q N 1.186 120.986 119.800 -0.000 0.000 2.335 145 Q HA -0.277 4.063 4.340 0.001 0.000 0.364 145 Q C 1.158 177.158 176.000 0.001 0.000 1.230 145 Q CA 0.454 56.265 55.803 0.014 0.000 1.189 145 Q CB -1.804 26.950 28.738 0.025 0.000 1.358 145 Q HN 1.369 nan 8.270 nan 0.000 0.302 146 A N 0.062 122.879 122.820 -0.004 0.000 2.732 146 A HA -0.302 4.019 4.320 0.001 0.000 0.291 146 A C 1.198 178.780 177.584 -0.003 0.000 1.440 146 A CA 1.305 53.341 52.037 -0.002 0.000 0.967 146 A CB -1.652 17.355 19.000 0.012 0.000 0.946 146 A HN 0.519 nan 8.150 nan 0.000 0.580 147 V N -0.113 119.793 119.914 -0.014 0.000 2.488 147 V HA -0.176 3.945 4.120 0.001 0.000 0.246 147 V C 2.579 178.668 176.094 -0.009 0.000 1.046 147 V CA 1.912 64.204 62.300 -0.013 0.000 1.053 147 V CB -0.522 31.290 31.823 -0.019 0.000 0.679 147 V HN 0.720 nan 8.190 nan 0.000 0.458 148 R N 0.966 121.448 120.500 -0.030 0.000 2.113 148 R HA -0.160 4.180 4.340 0.001 0.000 0.244 148 R C 2.055 178.356 176.300 0.003 0.000 1.142 148 R CA 1.663 57.737 56.100 -0.043 0.000 0.953 148 R CB -1.389 28.851 30.300 -0.100 0.000 0.860 148 R HN 0.488 nan 8.270 nan 0.000 0.438 149 A N 2.729 125.556 122.820 0.011 0.000 2.121 149 A HA -0.108 4.213 4.320 0.001 0.000 0.204 149 A C 1.142 178.803 177.584 0.128 0.000 1.365 149 A CA 1.218 53.289 52.037 0.056 0.000 1.070 149 A CB -0.671 18.357 19.000 0.046 0.000 0.756 149 A HN 0.431 nan 8.150 nan 0.000 0.521 150 D N -1.221 119.252 120.400 0.121 0.000 2.305 150 D HA -0.203 4.437 4.640 0.001 0.000 0.206 150 D C 1.563 178.054 176.300 0.318 0.000 0.974 150 D CA 0.658 54.773 54.000 0.191 0.000 0.871 150 D CB -0.602 40.267 40.800 0.116 0.000 0.947 150 D HN 0.410 nan 8.370 nan 0.000 0.516 151 M N 0.191 119.944 119.600 0.255 0.000 2.799 151 M HA -0.372 4.109 4.480 0.001 0.000 0.262 151 M C 1.441 177.945 176.300 0.340 0.000 0.925 151 M CA 1.848 57.313 55.300 0.275 0.000 0.990 151 M CB -0.705 31.942 32.600 0.078 0.000 1.434 151 M HN 0.169 nan 8.290 nan 0.000 0.472 152 L N -0.021 121.318 121.223 0.194 0.000 2.450 152 L HA -0.218 4.123 4.340 0.001 0.000 0.225 152 L C 2.374 179.219 176.870 -0.041 0.000 1.145 152 L CA 2.147 56.920 54.840 -0.111 0.000 0.801 152 L CB -1.057 40.598 42.059 -0.673 0.000 0.924 152 L HN 0.570 nan 8.230 nan 0.000 0.447 153 H N -1.737 117.449 119.070 0.192 0.000 2.319 153 H HA -0.273 4.283 4.556 0.001 0.000 0.297 153 H C 2.022 177.254 175.328 -0.161 0.000 1.097 153 H CA 2.141 58.204 56.048 0.024 0.000 1.285 153 H CB -0.019 29.680 29.762 -0.105 0.000 1.368 153 H HN 0.368 nan 8.280 nan 0.000 0.495 154 Y N 0.462 120.882 120.300 0.201 0.000 2.220 154 Y HA -0.112 4.438 4.550 0.001 0.000 0.291 154 Y C 2.703 178.630 175.900 0.044 0.000 1.129 154 Y CA 0.961 59.118 58.100 0.096 0.000 1.161 154 Y CB -0.415 38.045 38.460 0.000 0.000 0.997 154 Y HN 0.295 nan 8.280 nan 0.000 0.522 155 Q N -0.054 119.821 119.800 0.126 0.000 2.594 155 Q HA -0.094 4.246 4.340 0.001 0.000 0.219 155 Q C 0.459 176.437 176.000 -0.038 0.000 0.980 155 Q CA 1.001 56.804 55.803 -0.001 0.000 0.962 155 Q CB -0.027 28.655 28.738 -0.094 0.000 0.987 155 Q HN 0.399 nan 8.270 nan 0.000 0.553 156 S N -1.546 114.171 115.700 0.029 0.000 2.551 156 S HA 0.018 4.489 4.470 0.001 0.000 0.276 156 S C 0.262 174.965 174.600 0.172 0.000 1.051 156 S CA -0.342 57.929 58.200 0.118 0.000 1.377 156 S CB 0.414 63.727 63.200 0.188 0.000 1.208 156 S HN 0.209 nan 8.310 nan 0.000 0.656 157 D N 1.773 122.262 120.400 0.149 0.000 2.340 157 D HA 0.124 4.765 4.640 0.001 0.000 0.220 157 D C 0.139 176.492 176.300 0.088 0.000 1.039 157 D CA 0.500 54.565 54.000 0.109 0.000 0.866 157 D CB 0.443 41.300 40.800 0.096 0.000 0.913 157 D HN 0.167 nan 8.370 nan 0.000 0.523 158 V N 1.576 121.548 119.914 0.097 0.000 2.592 158 V HA 0.302 4.422 4.120 0.001 0.000 0.278 158 V C 0.002 176.126 176.094 0.049 0.000 1.087 158 V CA -0.253 62.089 62.300 0.070 0.000 1.282 158 V CB 0.713 32.585 31.823 0.081 0.000 1.543 158 V HN -0.037 nan 8.190 nan 0.000 0.606 159 M N 1.974 121.601 119.600 0.045 0.000 3.062 159 M HA 0.541 5.022 4.480 0.001 0.000 0.270 159 M C -0.222 176.090 176.300 0.020 0.000 1.270 159 M CA -0.422 54.897 55.300 0.032 0.000 0.702 159 M CB 0.783 33.410 32.600 0.047 0.000 1.398 159 M HN 0.280 nan 8.290 nan 0.000 0.490 160 M N 1.131 120.742 119.600 0.018 0.000 2.775 160 M HA 0.243 4.724 4.480 0.001 0.000 0.313 160 M C 0.720 177.030 176.300 0.017 0.000 1.429 160 M CA 0.452 55.761 55.300 0.015 0.000 1.494 160 M CB -0.462 32.144 32.600 0.010 0.000 1.274 160 M HN 0.194 nan 8.290 nan 0.000 0.491 161 N N 0.355 119.066 118.700 0.018 0.000 2.184 161 N HA 0.177 4.917 4.740 0.001 0.000 0.206 161 N C 1.396 176.924 175.510 0.030 0.000 1.151 161 N CA 0.286 53.345 53.050 0.016 0.000 0.878 161 N CB 0.891 39.379 38.487 0.002 0.000 1.014 161 N HN 0.685 nan 8.380 nan 0.000 0.512 162 G N 1.104 109.934 108.800 0.050 0.000 2.508 162 G HA2 0.150 4.111 3.960 0.001 0.000 0.212 162 G HA3 0.150 4.111 3.960 0.001 0.000 0.212 162 G C 0.535 175.468 174.900 0.054 0.000 1.206 162 G CA 0.378 45.537 45.100 0.098 0.000 0.822 162 G HN 0.290 nan 8.290 nan 0.000 0.550 163 A N -0.018 122.825 122.820 0.039 0.000 2.545 163 A HA 0.452 4.773 4.320 0.001 0.000 0.253 163 A C 0.882 178.473 177.584 0.011 0.000 1.074 163 A CA 0.338 52.384 52.037 0.015 0.000 0.760 163 A CB -0.704 18.303 19.000 0.010 0.000 1.005 163 A HN 1.099 nan 8.150 nan 0.000 0.506 164 I N 0.577 121.149 120.570 0.005 0.000 5.805 164 I HA -0.191 3.980 4.170 0.001 0.000 0.126 164 I C 0.010 176.134 176.117 0.012 0.000 1.817 164 I CA 0.190 61.495 61.300 0.008 0.000 2.039 164 I CB -1.350 36.657 38.000 0.012 0.000 3.393 164 I HN 0.538 nan 8.210 nan 0.000 0.170 165 L N 2.089 123.320 121.223 0.013 0.000 2.439 165 L HA 0.373 4.713 4.340 0.001 0.000 0.264 165 L C -0.570 176.316 176.870 0.028 0.000 1.531 165 L CA -0.331 54.522 54.840 0.022 0.000 0.727 165 L CB 0.567 42.641 42.059 0.024 0.000 0.952 165 L HN 0.178 nan 8.230 nan 0.000 0.521 166 L N 0.296 121.525 121.223 0.011 0.000 2.334 166 L HA 0.722 5.063 4.340 0.001 0.000 0.277 166 L C 1.058 177.960 176.870 0.054 0.000 1.075 166 L CA -0.138 54.699 54.840 -0.004 0.000 0.804 166 L CB 0.530 42.545 42.059 -0.073 0.000 1.174 166 L HN 0.351 nan 8.230 nan 0.000 0.438 167 A N 3.226 126.113 122.820 0.112 0.000 3.135 167 A HA 0.418 4.739 4.320 0.001 0.000 0.253 167 A C 0.198 177.862 177.584 0.134 0.000 1.638 167 A CA -0.385 51.766 52.037 0.190 0.000 1.295 167 A CB -1.133 18.081 19.000 0.357 0.000 1.106 167 A HN 0.729 nan 8.150 nan 0.000 0.648 168 L N 1.091 122.345 121.223 0.052 0.000 2.515 168 L HA 0.499 4.840 4.340 0.001 0.000 0.281 168 L C 0.910 177.780 176.870 0.000 0.000 1.131 168 L CA 1.284 56.125 54.840 0.003 0.000 0.905 168 L CB -0.413 41.632 42.059 -0.023 0.000 1.246 168 L HN 0.854 nan 8.230 nan 0.000 0.463 169 G N 4.300 113.086 108.800 -0.023 0.000 2.367 169 G HA2 -0.262 3.698 3.960 0.001 0.000 0.295 169 G HA3 -0.262 3.698 3.960 0.001 0.000 0.295 169 G C 0.125 175.019 174.900 -0.011 0.000 1.019 169 G CA 0.535 45.608 45.100 -0.045 0.000 1.224 169 G HN 0.735 nan 8.290 nan 0.000 0.510 170 L N -1.159 120.072 121.223 0.013 0.000 2.877 170 L HA 0.372 4.713 4.340 0.001 0.000 0.275 170 L C 1.796 178.647 176.870 -0.031 0.000 1.027 170 L CA 1.651 56.495 54.840 0.008 0.000 1.135 170 L CB 0.362 42.447 42.059 0.043 0.000 2.080 170 L HN 0.337 nan 8.230 nan 0.000 0.560 171 S N -2.777 112.907 115.700 -0.026 0.000 4.257 171 S HA 0.127 4.598 4.470 0.001 0.000 0.208 171 S C -0.972 173.583 174.600 -0.075 0.000 1.152 171 S CA -0.491 57.606 58.200 -0.172 0.000 1.110 171 S CB 0.305 63.220 63.200 -0.474 0.000 1.434 171 S HN 0.040 nan 8.310 nan 0.000 0.509 172 W N 2.904 124.313 121.300 0.182 0.000 2.345 172 W HA 0.354 5.015 4.660 0.001 0.000 0.308 172 W C 0.933 177.615 176.519 0.272 0.000 1.273 172 W CA -0.704 56.830 57.345 0.315 0.000 1.243 172 W CB -0.036 29.608 29.460 0.306 0.000 1.260 172 W HN 0.413 nan 8.180 nan 0.000 0.509 173 Y N 2.916 123.426 120.300 0.350 0.000 2.113 173 Y HA -0.071 4.479 4.550 0.001 0.000 0.269 173 Y C 2.126 178.062 175.900 0.059 0.000 1.098 173 Y CA 2.830 60.987 58.100 0.094 0.000 1.083 173 Y CB -0.369 38.037 38.460 -0.090 0.000 0.997 173 Y HN 0.374 nan 8.280 nan 0.000 0.476 174 G N -2.452 106.482 108.800 0.224 0.000 3.596 174 G HA2 -0.009 3.951 3.960 0.001 0.000 0.274 174 G HA3 -0.009 3.951 3.960 0.001 0.000 0.274 174 G C 0.149 175.050 174.900 0.001 0.000 1.007 174 G CA -0.328 44.854 45.100 0.136 0.000 0.825 174 G HN 0.371 nan 8.290 nan 0.000 0.508 175 W N 2.905 124.318 121.300 0.188 0.000 3.430 175 W HA 0.172 4.832 4.660 0.001 0.000 0.383 175 W C 1.415 177.852 176.519 -0.135 0.000 1.129 175 W CA -0.204 57.143 57.345 0.003 0.000 1.805 175 W CB -0.715 28.823 29.460 0.131 0.000 0.966 175 W HN 0.596 nan 8.180 nan 0.000 0.797 176 H N -0.010 119.120 119.070 0.101 0.000 2.470 176 H HA -0.018 4.539 4.556 0.001 0.000 0.289 176 H C 1.783 177.089 175.328 -0.037 0.000 1.033 176 H CA 1.174 57.231 56.048 0.015 0.000 1.331 176 H CB -0.049 29.743 29.762 0.050 0.000 1.414 176 H HN 0.261 nan 8.280 nan 0.000 0.545 177 R N 0.609 120.802 120.500 -0.512 0.000 2.279 177 R HA 0.371 4.711 4.340 0.001 0.000 0.195 177 R C 2.165 178.353 176.300 -0.187 0.000 0.905 177 R CA 0.547 56.476 56.100 -0.285 0.000 1.044 177 R CB -0.246 29.858 30.300 -0.326 0.000 1.056 177 R HN 0.149 nan 8.270 nan 0.000 0.535 178 A N 1.084 123.781 122.820 -0.206 0.000 2.084 178 A HA -0.158 4.162 4.320 0.001 0.000 0.221 178 A C 0.212 177.714 177.584 -0.137 0.000 1.161 178 A CA 1.854 53.781 52.037 -0.183 0.000 0.653 178 A CB -0.335 18.638 19.000 -0.045 0.000 0.802 178 A HN 0.547 nan 8.150 nan 0.000 0.457 179 D N -5.427 114.912 120.400 -0.103 0.000 2.752 179 D HA 0.537 5.177 4.640 0.001 0.000 0.313 179 D C 0.175 176.422 176.300 -0.088 0.000 1.225 179 D CA 0.329 54.323 54.000 -0.011 0.000 0.976 179 D CB 1.129 41.836 40.800 -0.154 0.000 1.443 179 D HN 0.692 nan 8.370 nan 0.000 0.515 180 A N -0.283 122.480 122.820 -0.095 0.000 2.715 180 A HA -0.183 4.138 4.320 0.001 0.000 0.301 180 A C 0.664 178.220 177.584 -0.047 0.000 1.515 180 A CA 1.925 53.909 52.037 -0.087 0.000 0.816 180 A CB -1.612 17.321 19.000 -0.111 0.000 1.004 180 A HN 0.624 nan 8.150 nan 0.000 0.483 181 L N -4.705 116.496 121.223 -0.036 0.000 4.483 181 L HA 0.196 4.536 4.340 0.001 0.000 0.473 181 L C 1.242 178.105 176.870 -0.011 0.000 0.848 181 L CA 0.850 55.678 54.840 -0.020 0.000 1.991 181 L CB -0.351 41.707 42.059 -0.002 0.000 2.326 181 L HN 0.590 nan 8.230 nan 0.000 0.589 182 F N 1.323 121.189 119.950 -0.141 0.000 2.147 182 F HA 0.322 4.849 4.527 0.001 0.000 0.291 182 F C 2.066 177.793 175.800 -0.121 0.000 1.093 182 F CA 1.633 59.537 58.000 -0.160 0.000 1.263 182 F CB -0.634 38.246 39.000 -0.199 0.000 1.036 182 F HN -0.071 nan 8.300 nan 0.000 0.481 183 A N 1.203 123.345 122.820 -1.130 0.000 1.969 183 A HA -0.077 4.243 4.320 0.001 0.000 0.218 183 A C 2.135 179.453 177.584 -0.445 0.000 1.169 183 A CA 1.356 52.791 52.037 -1.004 0.000 0.635 183 A CB -1.319 17.267 19.000 -0.690 0.000 0.810 183 A HN 0.586 nan 8.150 nan 0.000 0.445 184 L N -0.056 120.998 121.223 -0.282 0.000 2.064 184 L HA -0.306 4.034 4.340 0.001 0.000 0.234 184 L C 2.438 179.255 176.870 -0.089 0.000 1.103 184 L CA 2.779 57.536 54.840 -0.137 0.000 0.824 184 L CB -1.039 40.961 42.059 -0.098 0.000 0.919 184 L HN 0.371 nan 8.230 nan 0.000 0.447 185 G N -1.236 107.447 108.800 -0.194 0.000 2.484 185 G HA2 -0.270 3.691 3.960 0.001 0.000 0.215 185 G HA3 -0.270 3.691 3.960 0.001 0.000 0.215 185 G C 1.584 176.436 174.900 -0.079 0.000 1.219 185 G CA 1.010 45.961 45.100 -0.248 0.000 0.791 185 G HN 0.483 nan 8.290 nan 0.000 0.550 186 I N 1.120 121.559 120.570 -0.218 0.000 2.148 186 I HA -0.229 3.941 4.170 0.001 0.000 0.229 186 I C 2.489 178.559 176.117 -0.079 0.000 0.993 186 I CA 1.772 62.960 61.300 -0.187 0.000 1.295 186 I CB -0.256 37.577 38.000 -0.279 0.000 1.004 186 I HN 0.255 nan 8.210 nan 0.000 0.386 187 G N -0.674 108.068 108.800 -0.097 0.000 3.496 187 G HA2 0.314 4.274 3.960 0.001 0.000 0.273 187 G HA3 0.314 4.274 3.960 0.001 0.000 0.273 187 G C 0.297 175.184 174.900 -0.021 0.000 1.279 187 G CA -0.012 45.058 45.100 -0.050 0.000 1.041 187 G HN 0.410 nan 8.290 nan 0.000 0.539 188 I N -1.863 118.734 120.570 0.045 0.000 3.768 188 I HA 0.362 4.532 4.170 0.001 0.000 0.328 188 I C 0.147 176.295 176.117 0.053 0.000 1.413 188 I CA -0.049 61.252 61.300 0.002 0.000 1.003 188 I CB 0.434 38.404 38.000 -0.049 0.000 1.727 188 I HN 0.148 nan 8.210 nan 0.000 0.657 189 Y N -1.414 118.916 120.300 0.050 0.000 3.260 189 Y HA 0.286 4.837 4.550 0.001 0.000 0.202 189 Y C 1.726 177.647 175.900 0.036 0.000 0.962 189 Y CA 0.104 58.271 58.100 0.113 0.000 1.582 189 Y CB -0.004 38.438 38.460 -0.031 0.000 1.478 189 Y HN -0.193 nan 8.280 nan 0.000 0.384 190 I N 0.455 121.106 120.570 0.135 0.000 2.053 190 I HA -0.306 3.865 4.170 0.001 0.000 0.236 190 I C 0.584 176.739 176.117 0.064 0.000 1.038 190 I CA 1.787 63.126 61.300 0.065 0.000 1.304 190 I CB -0.361 37.656 38.000 0.028 0.000 1.023 190 I HN 0.082 nan 8.210 nan 0.000 0.395 191 L N 0.666 121.922 121.223 0.055 0.000 2.672 191 L HA -0.034 4.306 4.340 0.001 0.000 0.238 191 L C -0.004 176.925 176.870 0.099 0.000 1.392 191 L CA 0.619 55.485 54.840 0.043 0.000 1.238 191 L CB -0.784 41.282 42.059 0.011 0.000 1.548 191 L HN 0.287 nan 8.230 nan 0.000 0.423 192 Y N -1.753 118.496 120.300 -0.086 0.000 2.284 192 Y HA 0.172 4.723 4.550 0.001 0.000 0.134 192 Y C 1.848 177.686 175.900 -0.103 0.000 2.010 192 Y CA -0.138 57.878 58.100 -0.140 0.000 1.502 192 Y CB -0.231 38.056 38.460 -0.287 0.000 1.305 192 Y HN 0.079 nan 8.280 nan 0.000 0.280 193 S N 1.839 116.985 115.700 -0.924 0.000 2.368 193 S HA -0.231 4.240 4.470 0.001 0.000 0.226 193 S C 1.800 176.214 174.600 -0.311 0.000 1.044 193 S CA 1.586 59.293 58.200 -0.822 0.000 1.062 193 S CB -1.467 61.204 63.200 -0.882 0.000 0.931 193 S HN 0.735 nan 8.310 nan 0.000 0.440 194 A N 0.266 122.977 122.820 -0.180 0.000 2.142 194 A HA 0.380 4.700 4.320 0.001 0.000 0.208 194 A C 1.410 179.001 177.584 0.011 0.000 1.344 194 A CA 0.604 52.620 52.037 -0.036 0.000 1.045 194 A CB -0.692 18.339 19.000 0.051 0.000 0.784 194 A HN 0.514 nan 8.150 nan 0.000 0.509 195 L N -2.577 118.638 121.223 -0.014 0.000 2.437 195 L HA 0.289 4.630 4.340 0.001 0.000 0.188 195 L C 1.927 178.831 176.870 0.057 0.000 1.123 195 L CA 0.717 55.573 54.840 0.026 0.000 0.981 195 L CB -0.356 41.664 42.059 -0.065 0.000 1.935 195 L HN 0.292 nan 8.230 nan 0.000 0.494 196 R N 0.238 120.719 120.500 -0.031 0.000 2.070 196 R HA -0.098 4.243 4.340 0.001 0.000 0.227 196 R C 1.982 178.291 176.300 0.015 0.000 1.147 196 R CA 2.326 58.421 56.100 -0.008 0.000 0.924 196 R CB -0.420 29.889 30.300 0.014 0.000 0.827 196 R HN 0.301 nan 8.270 nan 0.000 0.431 197 M N 0.638 120.178 119.600 -0.100 0.000 2.108 197 M HA -0.038 4.443 4.480 0.001 0.000 0.261 197 M C 2.052 178.298 176.300 -0.090 0.000 1.066 197 M CA 1.557 56.786 55.300 -0.118 0.000 1.107 197 M CB -1.320 31.132 32.600 -0.245 0.000 1.356 197 M HN 0.473 nan 8.290 nan 0.000 0.406 198 G N -1.630 107.117 108.800 -0.088 0.000 3.327 198 G HA2 0.020 3.980 3.960 0.001 0.000 0.218 198 G HA3 0.020 3.980 3.960 0.001 0.000 0.218 198 G C 0.465 175.400 174.900 0.059 0.000 1.261 198 G CA 0.300 45.358 45.100 -0.070 0.000 1.438 198 G HN 0.417 nan 8.290 nan 0.000 0.530 199 Y N -1.478 118.759 120.300 -0.104 0.000 3.331 199 Y HA 0.057 4.608 4.550 0.001 0.000 0.172 199 Y C 2.339 178.206 175.900 -0.056 0.000 0.942 199 Y CA 0.394 58.453 58.100 -0.068 0.000 1.797 199 Y CB -0.132 38.295 38.460 -0.054 0.000 1.426 199 Y HN 0.328 nan 8.280 nan 0.000 0.316 200 E N 1.581 121.848 120.200 0.113 0.000 2.108 200 E HA -0.300 4.051 4.350 0.001 0.000 0.203 200 E C 1.975 178.552 176.600 -0.037 0.000 1.022 200 E CA 1.850 58.270 56.400 0.034 0.000 0.823 200 E CB -0.507 29.208 29.700 0.025 0.000 0.744 200 E HN 0.407 nan 8.360 nan 0.000 0.456 201 A N 1.436 124.216 122.820 -0.067 0.000 1.970 201 A HA -0.340 3.980 4.320 0.001 0.000 0.227 201 A C 2.632 180.123 177.584 -0.154 0.000 1.568 201 A CA 3.482 55.447 52.037 -0.121 0.000 0.813 201 A CB -1.662 17.239 19.000 -0.166 0.000 0.833 201 A HN 0.588 nan 8.150 nan 0.000 0.492 202 V N -2.558 117.197 119.914 -0.265 0.000 2.828 202 V HA -0.174 3.947 4.120 0.001 0.000 0.260 202 V C 1.596 177.558 176.094 -0.219 0.000 1.101 202 V CA 2.159 64.274 62.300 -0.309 0.000 1.123 202 V CB -1.150 30.343 31.823 -0.549 0.000 0.704 202 V HN 0.588 nan 8.190 nan 0.000 0.493 203 Q N -0.185 119.519 119.800 -0.160 0.000 2.201 203 Q HA 0.318 4.658 4.340 0.001 0.000 0.217 203 Q C 1.976 177.948 176.000 -0.047 0.000 0.860 203 Q CA 0.283 56.038 55.803 -0.080 0.000 0.984 203 Q CB 0.322 29.036 28.738 -0.040 0.000 1.095 203 Q HN 0.520 nan 8.270 nan 0.000 0.477 204 S N 0.425 116.091 115.700 -0.057 0.000 2.423 204 S HA -0.134 4.336 4.470 0.001 0.000 0.238 204 S C 0.579 175.159 174.600 -0.034 0.000 1.028 204 S CA 0.722 58.899 58.200 -0.039 0.000 1.000 204 S CB -0.347 62.827 63.200 -0.043 0.000 0.797 204 S HN 0.499 nan 8.310 nan 0.000 0.487 205 L N 1.034 122.225 121.223 -0.052 0.000 2.325 205 L HA 0.501 4.841 4.340 0.001 0.000 0.284 205 L C -0.525 176.327 176.870 -0.030 0.000 1.089 205 L CA -0.354 54.462 54.840 -0.039 0.000 0.836 205 L CB -0.424 41.607 42.059 -0.048 0.000 1.184 205 L HN -0.110 nan 8.230 nan 0.000 0.444 206 L N 4.298 125.511 121.223 -0.017 0.000 2.410 206 L HA 0.605 4.946 4.340 0.001 0.000 0.273 206 L C 0.079 176.940 176.870 -0.015 0.000 1.152 206 L CA 0.616 55.450 54.840 -0.010 0.000 0.855 206 L CB 0.201 42.255 42.059 -0.007 0.000 1.129 206 L HN 0.744 nan 8.230 nan 0.000 0.463 207 D N -0.039 120.354 120.400 -0.013 0.000 3.205 207 D HA 0.085 4.726 4.640 0.001 0.000 0.345 207 D C -0.358 175.938 176.300 -0.006 0.000 1.465 207 D CA -0.674 53.318 54.000 -0.012 0.000 0.782 207 D CB 0.384 41.176 40.800 -0.013 0.000 1.372 207 D HN 0.298 nan 8.370 nan 0.000 0.479 208 R N -0.364 120.136 120.500 0.000 0.000 3.989 208 R HA -0.250 4.090 4.340 0.001 0.000 0.335 208 R C 1.345 177.641 176.300 -0.006 0.000 1.223 208 R CA 1.388 57.492 56.100 0.007 0.000 0.962 208 R CB -2.578 27.735 30.300 0.022 0.000 1.393 208 R HN 0.640 nan 8.270 nan 0.000 0.554 209 A N -0.056 122.756 122.820 -0.013 0.000 1.980 209 A HA -0.227 4.093 4.320 0.001 0.000 0.244 209 A C 1.032 178.600 177.584 -0.026 0.000 1.993 209 A CA 2.307 54.331 52.037 -0.022 0.000 0.750 209 A CB -0.208 18.773 19.000 -0.033 0.000 0.833 209 A HN 0.395 nan 8.150 nan 0.000 0.555 210 L N -4.073 117.134 121.223 -0.026 0.000 2.866 210 L HA 0.328 4.669 4.340 0.001 0.000 0.262 210 L C -2.775 174.082 176.870 -0.022 0.000 0.986 210 L CA -1.943 52.882 54.840 -0.025 0.000 0.925 210 L CB 1.791 43.830 42.059 -0.035 0.000 1.484 210 L HN -0.203 nan 8.230 nan 0.000 0.414 211 P HA -0.091 nan 4.420 nan 0.000 0.247 211 P C -1.288 175.997 177.300 -0.025 0.000 1.115 211 P CA 0.294 63.382 63.100 -0.019 0.000 0.799 211 P CB -0.339 31.347 31.700 -0.023 0.000 0.721 212 D N 3.425 123.812 120.400 -0.022 0.000 2.455 212 D HA 0.094 4.734 4.640 0.001 0.000 0.265 212 D C 1.041 177.327 176.300 -0.023 0.000 1.284 212 D CA 0.765 54.750 54.000 -0.024 0.000 0.944 212 D CB 0.266 41.054 40.800 -0.020 0.000 1.121 212 D HN 0.432 nan 8.370 nan 0.000 0.525 213 E N 1.506 121.690 120.200 -0.027 0.000 2.298 213 E HA -0.123 4.227 4.350 0.001 0.000 0.291 213 E C 0.272 176.854 176.600 -0.030 0.000 1.100 213 E CA -0.100 56.285 56.400 -0.025 0.000 2.226 213 E CB -0.786 28.898 29.700 -0.026 0.000 2.211 213 E HN 0.156 nan 8.360 nan 0.000 1.181 214 E N 1.062 121.240 120.200 -0.038 0.000 2.331 214 E HA -0.096 4.255 4.350 0.001 0.000 0.199 214 E C 1.747 178.324 176.600 -0.039 0.000 1.008 214 E CA 1.351 57.725 56.400 -0.043 0.000 0.843 214 E CB -0.125 29.538 29.700 -0.062 0.000 0.761 214 E HN 0.179 nan 8.360 nan 0.000 0.507 215 R N 1.024 121.501 120.500 -0.039 0.000 2.126 215 R HA -0.236 4.105 4.340 0.001 0.000 0.224 215 R C 2.170 178.447 176.300 -0.038 0.000 1.128 215 R CA 1.895 57.969 56.100 -0.044 0.000 0.895 215 R CB -0.645 29.630 30.300 -0.042 0.000 0.817 215 R HN 0.040 nan 8.270 nan 0.000 0.435 216 Q N 0.574 120.356 119.800 -0.030 0.000 1.928 216 Q HA -0.283 4.058 4.340 0.001 0.000 0.223 216 Q C 1.681 177.672 176.000 -0.015 0.000 1.042 216 Q CA 2.651 58.441 55.803 -0.021 0.000 0.892 216 Q CB -0.726 28.002 28.738 -0.016 0.000 1.001 216 Q HN 0.545 nan 8.270 nan 0.000 0.419 217 E N -0.294 119.897 120.200 -0.014 0.000 2.081 217 E HA -0.291 4.060 4.350 0.001 0.000 0.235 217 E C 2.006 178.599 176.600 -0.011 0.000 1.043 217 E CA 1.715 58.109 56.400 -0.010 0.000 0.924 217 E CB -0.581 29.109 29.700 -0.017 0.000 0.821 217 E HN 0.351 nan 8.360 nan 0.000 0.517 218 I N 0.330 120.888 120.570 -0.019 0.000 2.322 218 I HA -0.377 3.793 4.170 0.001 0.000 0.235 218 I C 2.687 178.806 176.117 0.003 0.000 0.967 218 I CA 1.840 63.134 61.300 -0.011 0.000 1.260 218 I CB -0.921 37.074 38.000 -0.009 0.000 0.968 218 I HN 0.306 nan 8.210 nan 0.000 0.398 219 I N 1.548 122.116 120.570 -0.004 0.000 2.076 219 I HA -0.340 3.831 4.170 0.001 0.000 0.237 219 I C 2.197 178.326 176.117 0.020 0.000 1.059 219 I CA 2.267 63.570 61.300 0.006 0.000 1.317 219 I CB -0.547 37.439 38.000 -0.022 0.000 1.037 219 I HN 0.310 nan 8.210 nan 0.000 0.398 220 D N 0.430 120.839 120.400 0.015 0.000 2.311 220 D HA -0.191 4.449 4.640 0.001 0.000 0.212 220 D C 2.189 178.515 176.300 0.044 0.000 0.972 220 D CA 1.488 55.506 54.000 0.031 0.000 0.887 220 D CB -0.279 40.538 40.800 0.028 0.000 0.915 220 D HN 0.475 nan 8.370 nan 0.000 0.497 221 I N 0.788 121.369 120.570 0.018 0.000 2.339 221 I HA -0.199 3.971 4.170 0.001 0.000 0.245 221 I C 2.548 178.627 176.117 -0.064 0.000 1.096 221 I CA 0.491 61.792 61.300 0.001 0.000 1.408 221 I CB -0.090 37.883 38.000 -0.044 0.000 1.092 221 I HN -0.147 nan 8.210 nan 0.000 0.423 222 V N -0.536 119.332 119.914 -0.076 0.000 2.427 222 V HA -0.217 3.904 4.120 0.001 0.000 0.248 222 V C 2.232 178.331 176.094 0.007 0.000 1.051 222 V CA 2.098 64.335 62.300 -0.105 0.000 1.048 222 V CB -1.591 30.231 31.823 -0.001 0.000 0.666 222 V HN 0.418 nan 8.190 nan 0.000 0.456 223 T N 0.927 115.511 114.554 0.050 0.000 3.118 223 T HA -0.090 4.260 4.350 0.001 0.000 0.269 223 T C 1.385 176.152 174.700 0.111 0.000 1.166 223 T CA 1.552 63.694 62.100 0.071 0.000 1.073 223 T CB -0.349 68.553 68.868 0.056 0.000 0.884 223 T HN 0.762 nan 8.240 nan 0.000 0.550 224 S N -2.244 113.564 115.700 0.180 0.000 2.960 224 S HA 0.266 4.737 4.470 0.001 0.000 0.256 224 S C 0.032 174.862 174.600 0.384 0.000 1.017 224 S CA -0.945 57.393 58.200 0.229 0.000 1.144 224 S CB 0.078 63.401 63.200 0.205 0.000 1.109 224 S HN 0.313 nan 8.310 nan 0.000 0.638 225 W N 3.518 124.836 121.300 0.031 0.000 1.779 225 W HA 0.424 5.085 4.660 0.001 0.000 0.531 225 W C -1.215 175.334 176.519 0.050 0.000 2.111 225 W CA -0.927 56.439 57.345 0.036 0.000 2.396 225 W CB -0.589 28.890 29.460 0.031 0.000 1.997 225 W HN 0.001 nan 8.180 nan 0.000 0.791 226 P HA -0.022 nan 4.420 nan 0.000 0.221 226 P C 0.689 178.179 177.300 0.317 0.000 1.150 226 P CA 1.321 64.495 63.100 0.123 0.000 0.800 226 P CB -0.177 31.532 31.700 0.016 0.000 0.787 227 G N 0.773 109.838 108.800 0.441 0.000 3.401 227 G HA2 0.317 4.278 3.960 0.001 0.000 0.251 227 G HA3 0.317 4.278 3.960 0.001 0.000 0.251 227 G C 0.685 175.667 174.900 0.136 0.000 0.960 227 G CA -0.317 45.042 45.100 0.432 0.000 1.900 227 G HN 0.061 nan 8.290 nan 0.000 0.645 228 V N 0.445 120.559 119.914 0.333 0.000 5.856 228 V HA 0.276 4.396 4.120 0.001 0.000 0.254 228 V C 1.685 177.709 176.094 -0.117 0.000 1.440 228 V CA -0.416 61.976 62.300 0.154 0.000 0.700 228 V CB -0.571 31.384 31.823 0.221 0.000 1.340 228 V HN 0.305 nan 8.190 nan 0.000 0.353 229 S N 0.945 116.663 115.700 0.030 0.000 2.811 229 S HA 0.351 4.822 4.470 0.001 0.000 0.325 229 S C 0.507 175.022 174.600 -0.142 0.000 1.224 229 S CA 0.752 58.945 58.200 -0.011 0.000 1.125 229 S CB -1.026 62.202 63.200 0.048 0.000 0.867 229 S HN 1.477 nan 8.310 nan 0.000 0.512 230 G N 2.992 111.721 108.800 -0.119 0.000 3.715 230 G HA2 0.337 4.298 3.960 0.001 0.000 0.228 230 G HA3 0.337 4.298 3.960 0.001 0.000 0.228 230 G C -0.329 174.546 174.900 -0.041 0.000 1.825 230 G CA -0.186 44.846 45.100 -0.115 0.000 1.134 230 G HN 1.042 nan 8.290 nan 0.000 0.556 231 A N 1.398 124.241 122.820 0.038 0.000 2.302 231 A HA 0.685 5.006 4.320 0.001 0.000 0.295 231 A C 0.884 178.575 177.584 0.179 0.000 1.235 231 A CA 0.306 52.435 52.037 0.152 0.000 0.876 231 A CB 0.057 19.131 19.000 0.123 0.000 1.133 231 A HN 0.846 nan 8.150 nan 0.000 0.533 232 H N 1.737 120.915 119.070 0.180 0.000 2.334 232 H HA 0.273 4.830 4.556 0.001 0.000 0.307 232 H C -0.463 174.821 175.328 -0.073 0.000 1.092 232 H CA 0.820 56.911 56.048 0.070 0.000 1.567 232 H CB 0.516 30.301 29.762 0.038 0.000 1.505 232 H HN 0.609 nan 8.280 nan 0.000 0.637 233 D N 0.967 121.308 120.400 -0.098 0.000 2.861 233 D HA 0.111 4.752 4.640 0.001 0.000 0.216 233 D C 1.322 177.135 176.300 -0.811 0.000 1.323 233 D CA -0.617 53.070 54.000 -0.521 0.000 0.917 233 D CB 1.540 42.241 40.800 -0.165 0.000 1.582 233 D HN 0.192 nan 8.370 nan 0.000 0.576 234 L N 1.758 122.346 121.223 -1.058 0.000 2.026 234 L HA -0.129 4.211 4.340 0.001 0.000 0.231 234 L C 1.570 178.292 176.870 -0.247 0.000 1.095 234 L CA 1.608 56.036 54.840 -0.686 0.000 0.810 234 L CB -2.253 39.567 42.059 -0.398 0.000 0.909 234 L HN 0.884 nan 8.230 nan 0.000 0.444 235 R N 1.417 121.814 120.500 -0.171 0.000 2.570 235 R HA -0.183 4.158 4.340 0.001 0.000 0.262 235 R C -0.471 175.801 176.300 -0.046 0.000 0.926 235 R CA 1.741 57.792 56.100 -0.082 0.000 0.998 235 R CB -0.360 29.909 30.300 -0.053 0.000 0.857 235 R HN 0.843 nan 8.270 nan 0.000 0.413 236 T N 1.923 116.454 114.554 -0.039 0.000 2.816 236 T HA 0.834 5.185 4.350 0.001 0.000 0.299 236 T C -0.804 173.883 174.700 -0.021 0.000 1.230 236 T CA -1.086 60.997 62.100 -0.029 0.000 1.007 236 T CB 1.949 70.794 68.868 -0.038 0.000 1.289 236 T HN 0.907 nan 8.240 nan 0.000 0.508 237 R N -0.559 119.933 120.500 -0.013 0.000 3.000 237 R HA 0.362 4.703 4.340 0.001 0.000 0.280 237 R C -1.544 174.759 176.300 0.006 0.000 0.950 237 R CA -1.301 54.797 56.100 -0.005 0.000 0.822 237 R CB 0.263 30.562 30.300 -0.003 0.000 1.445 237 R HN 0.777 nan 8.270 nan 0.000 0.492 238 Q N 0.886 120.695 119.800 0.015 0.000 2.304 238 Q HA 0.188 4.529 4.340 0.001 0.000 0.315 238 Q C -0.437 175.594 176.000 0.051 0.000 1.075 238 Q CA 1.206 57.026 55.803 0.028 0.000 0.988 238 Q CB 0.659 29.414 28.738 0.028 0.000 1.146 238 Q HN 0.715 nan 8.270 nan 0.000 0.383 239 S N 1.781 117.520 115.700 0.065 0.000 3.171 239 S HA -0.147 4.324 4.470 0.001 0.000 0.279 239 S C 0.526 175.188 174.600 0.104 0.000 1.294 239 S CA 1.077 59.338 58.200 0.102 0.000 1.077 239 S CB -1.835 61.423 63.200 0.098 0.000 1.298 239 S HN 1.666 nan 8.310 nan 0.000 0.666 240 G N 0.115 108.951 108.800 0.059 0.000 1.894 240 G HA2 0.107 4.067 3.960 0.001 0.000 0.076 240 G HA3 0.107 4.067 3.960 0.001 0.000 0.076 240 G C -2.929 171.981 174.900 0.017 0.000 0.954 240 G CA -0.087 45.036 45.100 0.038 0.000 1.214 240 G HN 0.300 nan 8.290 nan 0.000 0.409 241 P HA 0.082 nan 4.420 nan 0.000 0.255 241 P C 0.018 177.317 177.300 -0.003 0.000 1.104 241 P CA 1.717 64.821 63.100 0.007 0.000 0.764 241 P CB 0.078 31.780 31.700 0.004 0.000 0.682 242 T N 3.372 117.928 114.554 0.003 0.000 2.669 242 T HA 0.865 5.216 4.350 0.001 0.000 0.283 242 T C -0.177 174.549 174.700 0.044 0.000 1.019 242 T CA -1.043 61.070 62.100 0.021 0.000 1.039 242 T CB 1.980 70.866 68.868 0.029 0.000 1.374 242 T HN 0.606 nan 8.240 nan 0.000 0.523 243 R N -0.031 120.544 120.500 0.125 0.000 3.112 243 R HA 0.596 4.936 4.340 0.001 0.000 0.271 243 R C -1.832 174.757 176.300 0.481 0.000 1.008 243 R CA -1.101 55.091 56.100 0.153 0.000 0.903 243 R CB 0.560 30.910 30.300 0.083 0.000 1.267 243 R HN 0.977 nan 8.270 nan 0.000 0.514 244 F N -0.895 119.005 119.950 -0.083 0.000 2.834 244 F HA 0.283 4.811 4.527 0.001 0.000 0.324 244 F C -1.594 174.115 175.800 -0.152 0.000 1.022 244 F CA -1.677 56.262 58.000 -0.101 0.000 0.850 244 F CB 0.172 39.102 39.000 -0.116 0.000 2.941 244 F HN 0.393 nan 8.300 nan 0.000 0.351 245 I N 2.257 122.787 120.570 -0.067 0.000 2.815 245 I HA 0.326 4.496 4.170 0.001 0.000 0.291 245 I C -0.529 175.347 176.117 -0.402 0.000 1.209 245 I CA 0.343 61.395 61.300 -0.412 0.000 1.431 245 I CB 0.231 37.607 38.000 -1.039 0.000 1.351 245 I HN 0.721 nan 8.210 nan 0.000 0.585 246 Q N 4.991 124.535 119.800 -0.427 0.000 2.791 246 Q HA 0.734 5.075 4.340 0.001 0.000 0.280 246 Q C -0.721 175.128 176.000 -0.253 0.000 0.928 246 Q CA -0.752 54.899 55.803 -0.253 0.000 0.819 246 Q CB 2.221 30.804 28.738 -0.258 0.000 1.552 246 Q HN 0.670 nan 8.270 nan 0.000 0.410 247 I N -1.474 118.953 120.570 -0.237 0.000 1.164 247 I HA 0.025 4.195 4.170 0.001 0.000 0.341 247 I C -1.065 174.699 176.117 -0.587 0.000 0.350 247 I CA -0.525 60.574 61.300 -0.336 0.000 3.345 247 I CB 1.084 39.128 38.000 0.074 0.000 1.574 247 I HN 0.801 nan 8.210 nan 0.000 0.548 248 H N 4.366 123.437 119.070 0.002 0.000 2.628 248 H HA 0.448 5.005 4.556 0.001 0.000 0.250 248 H C -0.207 175.132 175.328 0.019 0.000 1.442 248 H CA -0.105 55.951 56.048 0.015 0.000 1.282 248 H CB 0.545 30.316 29.762 0.015 0.000 1.487 248 H HN 0.231 nan 8.280 nan 0.000 0.544 249 L N 1.543 122.781 121.223 0.024 0.000 2.672 249 L HA 0.006 4.347 4.340 0.001 0.000 0.236 249 L C 1.827 178.728 176.870 0.051 0.000 1.186 249 L CA 0.350 55.208 54.840 0.029 0.000 0.977 249 L CB 0.007 42.070 42.059 0.008 0.000 1.203 249 L HN 0.521 nan 8.230 nan 0.000 0.448 250 E N -0.330 119.925 120.200 0.092 0.000 2.441 250 E HA 0.048 4.398 4.350 0.001 0.000 0.212 250 E C 1.420 178.061 176.600 0.068 0.000 0.840 250 E CA 0.295 56.742 56.400 0.079 0.000 1.143 250 E CB 0.675 30.429 29.700 0.090 0.000 1.153 250 E HN 0.439 nan 8.360 nan 0.000 0.539 251 M N -0.130 119.522 119.600 0.086 0.000 1.495 251 M HA -0.051 4.429 4.480 0.001 0.000 0.219 251 M C -0.697 175.640 176.300 0.062 0.000 0.891 251 M CA 0.324 55.656 55.300 0.054 0.000 0.869 251 M CB 0.578 33.196 32.600 0.030 0.000 1.812 251 M HN -0.129 nan 8.290 nan 0.000 0.698 252 E N 1.346 121.595 120.200 0.081 0.000 2.441 252 E HA -0.013 4.337 4.350 0.001 0.000 0.210 252 E C -0.456 176.239 176.600 0.158 0.000 1.306 252 E CA 0.647 57.088 56.400 0.068 0.000 1.307 252 E CB -1.027 28.612 29.700 -0.102 0.000 1.297 252 E HN 0.454 nan 8.360 nan 0.000 0.440 253 D N -0.475 119.990 120.400 0.108 0.000 2.434 253 D HA 0.141 4.782 4.640 0.001 0.000 0.232 253 D C 0.309 176.637 176.300 0.046 0.000 1.166 253 D CA 0.013 54.056 54.000 0.072 0.000 0.830 253 D CB 0.260 41.095 40.800 0.058 0.000 0.960 253 D HN -0.023 nan 8.370 nan 0.000 0.497 254 S N -1.951 113.776 115.700 0.045 0.000 5.633 254 S HA -0.133 4.338 4.470 0.001 0.000 0.090 254 S C 0.885 175.502 174.600 0.028 0.000 1.112 254 S CA 0.079 58.299 58.200 0.032 0.000 1.357 254 S CB -0.945 62.270 63.200 0.025 0.000 1.491 254 S HN 0.177 nan 8.310 nan 0.000 0.443 255 L N 4.214 125.451 121.223 0.023 0.000 2.143 255 L HA -0.120 4.221 4.340 0.001 0.000 0.231 255 L C -1.767 175.107 176.870 0.006 0.000 1.106 255 L CA 2.565 57.411 54.840 0.011 0.000 0.827 255 L CB -1.628 40.432 42.059 0.002 0.000 0.915 255 L HN 0.320 nan 8.230 nan 0.000 0.448 256 P HA 0.347 nan 4.420 nan 0.000 0.306 256 P C -1.198 176.109 177.300 0.012 0.000 1.301 256 P CA -0.010 63.090 63.100 0.000 0.000 0.744 256 P CB 0.252 31.948 31.700 -0.007 0.000 1.400 257 L N -4.263 116.969 121.223 0.015 0.000 2.540 257 L HA 0.432 4.773 4.340 0.001 0.000 0.256 257 L C 0.569 177.458 176.870 0.031 0.000 1.001 257 L CA -1.089 53.763 54.840 0.020 0.000 0.843 257 L CB 1.160 43.227 42.059 0.014 0.000 1.436 257 L HN -0.063 nan 8.230 nan 0.000 0.410 258 V N -0.440 119.496 119.914 0.036 0.000 3.444 258 V HA -0.085 4.036 4.120 0.001 0.000 0.271 258 V C 1.990 178.131 176.094 0.078 0.000 1.188 258 V CA 0.874 63.206 62.300 0.053 0.000 1.168 258 V CB -1.169 30.682 31.823 0.045 0.000 0.810 258 V HN 0.909 nan 8.190 nan 0.000 0.500 259 Q N 1.661 121.494 119.800 0.054 0.000 1.964 259 Q HA -0.379 3.962 4.340 0.001 0.000 0.239 259 Q C 2.118 178.170 176.000 0.086 0.000 1.066 259 Q CA 2.568 58.403 55.803 0.054 0.000 0.907 259 Q CB -0.733 28.024 28.738 0.031 0.000 1.030 259 Q HN 0.647 nan 8.270 nan 0.000 0.435 260 A N 0.493 123.358 122.820 0.074 0.000 2.386 260 A HA -0.302 4.019 4.320 0.001 0.000 0.207 260 A C 1.224 178.886 177.584 0.130 0.000 1.333 260 A CA 1.858 53.952 52.037 0.095 0.000 0.754 260 A CB -1.282 17.761 19.000 0.071 0.000 0.765 260 A HN 0.636 nan 8.150 nan 0.000 0.546 261 H N -0.108 118.975 119.070 0.022 0.000 2.343 261 H HA -0.097 4.460 4.556 0.001 0.000 0.307 261 H C 2.269 177.609 175.328 0.020 0.000 1.045 261 H CA 1.364 57.419 56.048 0.011 0.000 1.281 261 H CB -0.192 29.574 29.762 0.007 0.000 1.425 261 H HN 0.496 nan 8.280 nan 0.000 0.540 262 M N 1.216 120.914 119.600 0.163 0.000 2.604 262 M HA -0.123 4.358 4.480 0.001 0.000 0.256 262 M C 1.621 178.003 176.300 0.137 0.000 1.078 262 M CA 0.931 56.237 55.300 0.011 0.000 1.037 262 M CB -1.332 31.230 32.600 -0.064 0.000 1.376 262 M HN 0.319 nan 8.290 nan 0.000 0.485 263 V N 1.184 121.207 119.914 0.183 0.000 2.302 263 V HA -0.098 4.022 4.120 0.001 0.000 0.243 263 V C 2.853 179.039 176.094 0.154 0.000 1.036 263 V CA 1.736 64.175 62.300 0.233 0.000 1.020 263 V CB -0.650 31.294 31.823 0.202 0.000 0.657 263 V HN 0.653 nan 8.190 nan 0.000 0.453 264 A N -0.308 122.556 122.820 0.075 0.000 1.859 264 A HA -0.333 3.987 4.320 0.001 0.000 0.217 264 A C 2.112 179.660 177.584 -0.060 0.000 1.198 264 A CA 2.319 54.322 52.037 -0.057 0.000 0.629 264 A CB -1.092 17.859 19.000 -0.081 0.000 0.830 264 A HN 0.601 nan 8.150 nan 0.000 0.446 265 D N -0.815 119.641 120.400 0.093 0.000 2.190 265 D HA -0.191 4.450 4.640 0.001 0.000 0.200 265 D C 2.064 178.355 176.300 -0.014 0.000 0.992 265 D CA 1.667 55.703 54.000 0.059 0.000 0.854 265 D CB -0.214 40.606 40.800 0.034 0.000 0.936 265 D HN 0.669 nan 8.370 nan 0.000 0.462 266 Q N -0.310 119.510 119.800 0.032 0.000 1.942 266 Q HA -0.119 4.222 4.340 0.001 0.000 0.203 266 Q C 2.460 178.214 176.000 -0.411 0.000 0.987 266 Q CA 1.489 57.340 55.803 0.080 0.000 0.844 266 Q CB -0.235 28.922 28.738 0.698 0.000 0.911 266 Q HN 0.102 nan 8.270 nan 0.000 0.423 267 V N 1.616 121.033 119.914 -0.828 0.000 2.232 267 V HA -0.419 3.702 4.120 0.001 0.000 0.254 267 V C 2.038 177.849 176.094 -0.473 0.000 1.058 267 V CA 2.523 64.273 62.300 -0.918 0.000 1.048 267 V CB -0.945 30.512 31.823 -0.609 0.000 0.668 267 V HN 0.470 nan 8.190 nan 0.000 0.462 268 E N -0.345 119.678 120.200 -0.295 0.000 2.037 268 E HA -0.416 3.934 4.350 0.001 0.000 0.214 268 E C 2.188 178.703 176.600 -0.142 0.000 1.041 268 E CA 1.930 58.222 56.400 -0.180 0.000 0.872 268 E CB -0.433 29.201 29.700 -0.111 0.000 0.785 268 E HN 0.667 nan 8.360 nan 0.000 0.476 269 Q N 0.962 120.702 119.800 -0.100 0.000 2.084 269 Q HA -0.324 4.017 4.340 0.001 0.000 0.215 269 Q C 2.060 178.024 176.000 -0.061 0.000 1.020 269 Q CA 2.753 58.523 55.803 -0.055 0.000 0.887 269 Q CB -0.581 28.149 28.738 -0.013 0.000 0.975 269 Q HN 0.343 nan 8.270 nan 0.000 0.413 270 A N 0.493 123.241 122.820 -0.120 0.000 1.978 270 A HA -0.088 4.232 4.320 0.001 0.000 0.220 270 A C 1.492 179.026 177.584 -0.082 0.000 1.170 270 A CA 1.316 53.305 52.037 -0.079 0.000 0.636 270 A CB -0.905 18.033 19.000 -0.104 0.000 0.810 270 A HN 0.590 nan 8.150 nan 0.000 0.448 271 I N 1.256 121.748 120.570 -0.130 0.000 2.872 271 I HA -0.046 4.125 4.170 0.001 0.000 0.278 271 I C 1.640 177.727 176.117 -0.050 0.000 1.005 271 I CA -0.249 61.002 61.300 -0.082 0.000 2.196 271 I CB -0.866 37.081 38.000 -0.087 0.000 1.438 271 I HN 0.375 nan 8.210 nan 0.000 0.935 272 L N 2.395 123.601 121.223 -0.028 0.000 1.924 272 L HA -0.268 4.072 4.340 0.001 0.000 0.222 272 L C 2.494 179.359 176.870 -0.009 0.000 1.081 272 L CA 2.044 56.883 54.840 -0.001 0.000 0.780 272 L CB -0.713 41.359 42.059 0.022 0.000 0.891 272 L HN 0.511 nan 8.230 nan 0.000 0.434 273 R N -0.410 120.086 120.500 -0.007 0.000 2.548 273 R HA -0.297 4.044 4.340 0.001 0.000 0.215 273 R C 1.017 177.305 176.300 -0.021 0.000 0.867 273 R CA 2.269 58.364 56.100 -0.007 0.000 0.801 273 R CB -0.272 30.016 30.300 -0.019 0.000 0.854 273 R HN 0.488 nan 8.270 nan 0.000 0.429 274 R N -0.992 119.474 120.500 -0.056 0.000 2.531 274 R HA 0.113 4.453 4.340 0.001 0.000 0.260 274 R C 0.548 176.854 176.300 0.011 0.000 1.144 274 R CA 0.143 56.167 56.100 -0.127 0.000 1.171 274 R CB 0.157 30.340 30.300 -0.195 0.000 1.199 274 R HN 0.218 nan 8.270 nan 0.000 0.594 275 F N -1.335 118.642 119.950 0.046 0.000 2.668 275 F HA 0.467 4.994 4.527 0.001 0.000 0.297 275 F C -2.244 173.562 175.800 0.010 0.000 1.124 275 F CA -2.152 55.890 58.000 0.071 0.000 1.353 275 F CB -1.086 38.013 39.000 0.165 0.000 0.992 275 F HN 0.269 nan 8.300 nan 0.000 0.524 276 P HA 0.632 nan 4.420 nan 0.000 0.340 276 P C 0.103 177.429 177.300 0.044 0.000 1.134 276 P CA 0.011 63.151 63.100 0.067 0.000 0.746 276 P CB 1.215 32.928 31.700 0.021 0.000 1.659 277 G N -0.468 108.339 108.800 0.012 0.000 3.019 277 G HA2 0.492 4.453 3.960 0.001 0.000 0.152 277 G HA3 0.492 4.453 3.960 0.001 0.000 0.152 277 G C 0.302 175.213 174.900 0.020 0.000 1.320 277 G CA 0.053 45.164 45.100 0.018 0.000 1.013 277 G HN 0.583 nan 8.290 nan 0.000 0.593 278 S N -0.539 115.170 115.700 0.015 0.000 2.329 278 S HA 0.175 4.645 4.470 0.001 0.000 0.234 278 S C -0.007 174.591 174.600 -0.004 0.000 1.288 278 S CA 0.168 58.376 58.200 0.012 0.000 0.988 278 S CB 0.091 63.296 63.200 0.009 0.000 0.924 278 S HN 0.361 nan 8.310 nan 0.000 0.479 279 D N 1.547 121.942 120.400 -0.009 0.000 2.973 279 D HA 0.292 4.933 4.640 0.001 0.000 0.263 279 D C -0.130 176.154 176.300 -0.027 0.000 1.266 279 D CA -0.529 53.459 54.000 -0.019 0.000 0.975 279 D CB -0.840 39.955 40.800 -0.009 0.000 1.032 279 D HN 0.498 nan 8.370 nan 0.000 0.510 280 V N 0.573 120.473 119.914 -0.023 0.000 2.644 280 V HA 0.009 4.130 4.120 0.001 0.000 0.303 280 V C 0.536 176.608 176.094 -0.037 0.000 1.058 280 V CA -0.204 62.086 62.300 -0.017 0.000 1.228 280 V CB -0.576 31.244 31.823 -0.005 0.000 0.861 280 V HN 0.094 nan 8.190 nan 0.000 0.484 281 I N 5.571 126.118 120.570 -0.038 0.000 2.437 281 I HA 0.561 4.731 4.170 0.001 0.000 0.298 281 I C 0.079 176.128 176.117 -0.113 0.000 0.984 281 I CA -0.474 60.787 61.300 -0.065 0.000 1.214 281 I CB 1.484 39.454 38.000 -0.050 0.000 1.365 281 I HN 0.448 nan 8.210 nan 0.000 0.469 282 I N 4.496 124.977 120.570 -0.150 0.000 2.433 282 I HA 0.250 4.421 4.170 0.001 0.000 0.292 282 I C -0.632 175.406 176.117 -0.132 0.000 1.001 282 I CA -0.573 60.591 61.300 -0.227 0.000 1.119 282 I CB 1.553 39.351 38.000 -0.337 0.000 1.289 282 I HN 0.644 nan 8.210 nan 0.000 0.438 283 H N 7.259 126.194 119.070 -0.225 0.000 2.488 283 H HA 0.335 4.891 4.556 0.001 0.000 0.322 283 H C -0.756 174.448 175.328 -0.207 0.000 1.078 283 H CA -0.575 55.369 56.048 -0.173 0.000 1.260 283 H CB 1.101 30.783 29.762 -0.132 0.000 1.425 283 H HN 0.489 nan 8.280 nan 0.000 0.471 284 Q N 4.111 123.748 119.800 -0.272 0.000 2.508 284 Q HA 0.273 4.613 4.340 0.001 0.000 0.247 284 Q C -1.103 174.668 176.000 -0.382 0.000 1.047 284 Q CA -0.937 54.673 55.803 -0.321 0.000 0.783 284 Q CB 0.924 29.559 28.738 -0.172 0.000 1.172 284 Q HN 0.523 nan 8.270 nan 0.000 0.515 285 D N 5.133 125.206 120.400 -0.545 0.000 2.317 285 D HA 0.135 4.776 4.640 0.001 0.000 0.252 285 D C -1.346 174.893 176.300 -0.102 0.000 1.174 285 D CA -1.615 52.179 54.000 -0.343 0.000 0.866 285 D CB 1.830 42.504 40.800 -0.210 0.000 1.127 285 D HN 0.299 nan 8.370 nan 0.000 0.467 286 P HA -0.083 nan 4.420 nan 0.000 0.206 286 P C 0.529 177.846 177.300 0.028 0.000 1.212 286 P CA 0.228 63.340 63.100 0.019 0.000 0.919 286 P CB 0.359 32.075 31.700 0.026 0.000 0.755 287 C N 2.345 121.663 119.300 0.029 0.000 2.285 287 C HA 0.420 4.881 4.460 0.001 0.000 0.335 287 C C 0.748 175.745 174.990 0.012 0.000 1.267 287 C CA -0.289 58.744 59.018 0.025 0.000 1.762 287 C CB -1.214 26.540 27.740 0.023 0.000 2.365 287 C HN 0.337 nan 8.230 nan 0.000 0.527 288 S N 5.062 120.764 115.700 0.003 0.000 2.499 288 S HA 0.368 4.838 4.470 0.001 0.000 0.275 288 S C -0.348 174.226 174.600 -0.043 0.000 1.257 288 S CA -0.728 57.464 58.200 -0.014 0.000 1.050 288 S CB 0.741 63.941 63.200 -0.001 0.000 0.937 288 S HN 0.621 nan 8.310 nan 0.000 0.490 289 V N 4.302 124.158 119.914 -0.097 0.000 2.434 289 V HA 0.164 4.285 4.120 0.001 0.000 0.281 289 V C 0.541 176.596 176.094 -0.066 0.000 1.005 289 V CA -0.053 62.181 62.300 -0.111 0.000 1.089 289 V CB -0.158 31.538 31.823 -0.211 0.000 0.978 289 V HN 0.780 nan 8.190 nan 0.000 0.474 290 V N 0.000 119.889 119.914 -0.041 0.000 2.409 290 V HA 0.000 4.121 4.120 0.001 0.000 0.244 290 V CA 0.000 62.286 62.300 -0.024 0.000 1.235 290 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 290 V HN 0.000 nan 8.190 nan 0.000 0.556